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ID: BP-12287
CAS:.
Supplier:BroadPharm

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SMILES:c12c(P(c3ccccc3)c3ccccc3)cccc1C(c1cccc(c1O2)P(c1ccccc1)c1ccccc1)(C)C	
FORMULA: C39H32OP2
MASS: 578.6183
EXACT MASS: 578.1928389
INTERATOMIC DISTANCES

              C   1      C   2      P   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8209     0.0000 
   P   3    1.5815     0.7969     0.0000 
   C   4    1.9993     1.4003     0.8064     0.0000 
   C   5    1.9143     1.6364     1.4034     0.8101     0.0000 
   C   6    2.6710     2.4498     2.1526     1.4173     0.8134     0.0000 
   C   7    3.3338     2.9535     2.4550     1.6486     1.4227     0.8338 
   C   8    3.3627     2.8108     2.1520     1.4105     1.6071     1.3959 
   C   9    2.7999     2.1429     1.4113     0.8094     1.3865     1.6139 
   C  10    2.2098     1.3920     0.8142     1.3946     2.1407     2.8118 
   C  11    2.3370     1.6200     1.4012     2.1267     2.8040     3.5320 
   C  12    3.1365     2.4351     2.1546     2.8015     3.5368     4.2186 
   C  13    3.7076     2.9372     2.4649     2.9428     3.7379     4.3191 
   C  14    3.6261     2.8093     2.1638     2.4368     3.2467     3.7260 
   C  15    2.9744     2.1555     1.4307     1.6278     2.4376     2.9332 
   C  16    1.4207     0.8268     1.0990     1.8987     2.3571     3.1584 
   C  17    1.6494     1.4440     1.9239     2.7095     3.0765     3.8894 
   C  18    1.4225     1.6517     2.3486     3.0481     3.2171     4.0152 
   C  19    0.8379     1.4406     2.2349     2.7808     2.7521     3.5051 
   C  20    1.3200     2.0861     2.8777     3.3122     3.1178     3.7893 
   C  21    1.6146     2.4354     3.1814     3.4637     3.1029     3.6647 
   C  22    2.4412     3.2621     4.0037     4.2511     3.8265     4.3110 
   C  23    2.9280     3.7304     4.4063     4.5151     3.9652     4.3092 
   C  24    2.8036     3.5372     4.1149     4.0836     3.4412     3.6689 
   C  25    2.1270     2.7967     3.3239     3.2605     2.6188     2.8881 
   C  26    1.3760     2.1276     2.7638     2.8787     2.3973     2.8847 
   O  27    0.7718     1.3692     1.9474     2.0688     1.6738     2.2891 
   P  28    2.7720     3.3384     3.7417     3.5133     2.7676     2.8084 
   C  29    3.5038     4.1215     4.5548     4.3313     3.5776     3.5594 
   C  30    3.7351     4.4445     4.9773     4.8623     4.1566     4.2414 
   C  31    4.5519     5.2723     5.8094     5.6834     4.9645     5.0014 
   C  32    5.1191     5.7857     6.2494     6.0258     5.2616     5.1708 
   C  33    4.9729     5.5598     5.9333     5.6147     4.8219     4.6239 
   C  34    4.2147     4.7621     5.1060     4.7724     3.9783     3.7907 
   C  35    2.9234     3.3128     3.5452     3.1518     2.3511     2.1879 
   C  36    3.7182     4.0476     4.1901     3.6925     2.8836     2.5040 
   C  37    4.0896     4.2715     4.2616     3.6436     2.8717     2.2908 
   C  38    3.7660     3.8045     3.6739     2.9889     2.2712     1.5838 
   C  39    2.9348     2.9546     2.8551     2.2169     1.4544     0.9004 
   C  40    2.4316     2.6664     2.7962     2.3506     1.5448     1.4193 
   C  41    1.9428     2.7216     3.5112     3.9191     3.6667     4.2905 
   C  42    1.5775     2.1859     2.9738     3.5378     3.4859     4.2178 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.7944     0.0000 
   C   9    1.4015     0.8091     0.0000 
   C  10    2.9338     2.4329     1.6239     0.0000 
   C  11    3.7143     3.2254     2.4164     0.7928     0.0000 
   C  12    4.2940     3.7083     2.9204     1.4071     0.8152     0.0000 
   C  13    4.2395     3.5587     2.8385     1.6508     1.4037     0.7938 
   C  14    3.5406     2.8177     2.1598     1.4173     1.6000     1.3830 
   C  15    2.8139     2.1464     1.4131     0.8311     1.3907     1.6144 
   C  16    3.5433     3.2426     2.4748     1.1347     0.9413     1.7204 
   C  17    4.3397     4.0746     3.3121     1.9100     1.4320     1.9935 
   C  18    4.5897     4.4572     3.7563     2.5606     2.2103     2.8097 
   C  19    4.1705     4.1708     3.5616     2.6915     2.5741     3.2943 
   C  20    4.5317     4.6475     4.1167     3.4123     3.3361     4.0575 
   C  21    4.4613     4.6976     4.2707     3.8209     3.8627     4.6233 
   C  22    5.1306     5.4328     5.0528     4.6474     4.6708     5.4179 
   C  23    5.1430     5.5552     5.2874     5.1193     5.2453     6.0234 
   C  24    4.4977     4.9827     4.8115     4.8842     5.1326     5.9380 
   C  25    3.7214     4.1736     3.9866     4.1085     4.4121     5.2249 
   C  26    3.6989     4.0044     3.6651     3.4997     3.7082     4.5115 
   O  27    3.0561     3.2657     2.8659     2.7038     2.9852     3.7989 
   P  28    3.6097     4.1842     4.1506     4.5518     4.9534     5.7681 
   C  29    4.3334     4.9499     4.9561     5.3628     5.7409     6.5562 
   C  30    5.0411     5.6136     5.5430     5.7645     6.0525     6.8620 
   C  31    5.7821     6.3868     6.3507     6.5965     6.8765     7.6841 
   C  32    5.8985     6.5665     6.6304     7.0546     7.4047     8.2188 
   C  33    5.3003     6.0079     6.1537     6.7471     7.1735     7.9876 
   C  34    4.4857     5.1796     5.3109     5.9202     6.3678     7.1800 
   C  35    2.9357     3.5838     3.6793     4.3553     4.8689     5.6690 
   C  36    3.1124     3.8499     4.1000     4.9844     5.5552     6.3398 
   C  37    2.7120     3.4965     3.8953     5.0118     5.6603     6.4076 
   C  38    1.9140     2.7037     3.1504     4.3799     5.0727     5.7863 
   C  39    1.5351     2.2431     2.5123     3.5898     4.2563     4.9901 
   C  40    2.2137     2.8086     2.8687     3.5965     4.1570     4.9427 
   C  41    5.0624     5.2278     4.7269     4.0476     3.9467     4.6469 
   C  42    4.9080     4.9268     4.3165     3.3669     3.1363     3.7803 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    0.8239     0.0000 
   C  15    1.4256     0.8092     0.0000 
   C  16    2.3424     2.4226     1.9622     0.0000 
   C  17    2.7482     3.0313     2.7078     0.8379     0.0000 
   C  18    3.5588     3.7950     3.3875     1.4259     0.8165     0.0000 
   C  19    3.9765     4.0582     3.5113     1.6494     1.4207     0.8105 
   C  20    4.7392     4.7991     4.2187     2.4060     2.1518     1.4261 
   C  21    5.2614     5.2345     4.5881     2.9214     2.7966     2.1189 
   C  22    6.0727     6.0603     5.4141     3.7304     3.5359     2.7967 
   C  23    6.6315     6.5353     5.8367     4.3078     4.2242     3.5320 
   C  24    6.4743     6.2778     5.5324     4.2242     4.3032     3.7154 
   C  25    5.7221     5.4873     4.7302     3.5327     3.7211     3.2375 
   C  26    5.0618     4.9093     4.1943     2.7967     2.9145     2.4124 
   O  27    4.2996     4.1035     3.3759     2.1202     2.4212     2.1294 
   P  28    6.1967     5.8730     5.0846     4.1257     4.4091     3.9847 
   C  29    7.0039     6.6914     5.9042     4.8904     5.1114     4.6162 
   C  30    7.3758     7.1393     6.3748     5.1547     5.2505     4.6566 
   C  31    8.2057     7.9712     7.2053     5.9725     6.0363     5.4103 
   C  32    8.6905     8.3903     7.6034     6.5296     6.6704     6.0912 
   C  33    8.3969     8.0283     7.2271     6.3450     6.5879     6.0884 
   C  34    7.5709     7.1897     6.3871     5.5599     5.8499     5.4005 
   C  35    6.0023     5.5810     4.7746     4.1364     4.5638     4.2744 
   C  36    6.6121     6.1251     5.3163     4.8744     5.3468     5.0858 
   C  37    6.5839     6.0155     5.2184     5.0859     5.6553     5.5017 
   C  38    5.9027     5.2956     4.5106     4.5892     5.2332     5.1873 
   C  39    5.1575     4.6007     3.7993     3.7432     4.3829     4.3522 
   C  40    5.2341     4.7853     3.9772     3.4919     4.0128     3.8447 
   C  41    5.3466     5.4295     4.8555     3.0255     2.6968     1.9145 
   C  42    4.5137     4.6863     4.1961     2.2658     1.7940     0.9837 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    0.7640     0.0000 
   C  21    1.3759     0.7133     0.0000 
   C  22    2.1323     1.3842     0.8268     0.0000 
   C  23    2.8035     2.1065     1.4276     0.8268     0.0000 
   C  24    2.9212     2.3583     1.6501     1.4349     0.8276     0.0000 
   C  25    2.4271     2.0406     1.4320     1.6586     1.4320     0.8251 
   C  26    1.6021     1.2780     0.8276     1.4349     1.6501     1.4276 
   O  27    1.4008     1.5078     1.4320     2.1884     2.4752     2.1810 
   P  28    3.1785     2.8326     2.2211     2.3373     1.8828     1.0660 
   C  29    3.8061     3.3441     2.6619     2.5209     1.8395     1.0866 
   C  30    3.8663     3.2799     2.5668     2.1821     1.3792     0.9474 
   C  31    4.6352     4.0060     3.2962     2.7841     1.9585     1.7491 
   C  32    5.2974     4.7157     4.0023     3.5645     2.7391     2.3765 
   C  33    5.2792     4.7869     4.0877     3.8063     3.0165     2.4448 
   C  34    4.5904     4.1674     3.4955     3.3581     2.6459     1.9269 
   C  35    3.5021     3.3162     2.8028     3.0695     2.6916     1.8847 
   C  36    4.3189     4.1300     3.5951     3.7887     3.3069     2.4794 
   C  37    4.7793     4.6971     4.2299     4.5124     4.0867     3.2618 
   C  38    4.5285     4.5754     4.2133     4.6328     4.3399     3.5451 
   C  39    3.7163     3.8228     3.5325     4.0462     3.8792     3.1455 
   C  40    3.1340     3.1246     2.7614     3.2301     3.0511     2.3298 
   C  41    1.3761     0.6370     0.7228     0.9489     1.7640     2.2248 
   C  42    0.7570     0.6687     1.3597     1.8929     2.6805     3.0095 

              C  25      C  26      O  27      P  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    0.8251     0.0000 
   O  27    1.4276     0.8251     0.0000 
   P  28    0.7939     1.5889     2.0141     0.0000 
   C  29    1.3908     2.2097     2.7702     0.8198     0.0000 
   C  30    1.6561     2.3630     3.0768     1.4331     0.8020     0.0000 
   C  31    2.4880     3.1763     3.9061     2.2083     1.4496     0.8322 
   C  32    2.9971     3.7635     4.4200     2.5188     1.6993     1.4364 
   C  33    2.8680     3.6861     4.2278     2.2215     1.4773     1.6388 
   C  34    2.1639     2.9885     3.4552     1.4427     0.8434     1.3918 
   C  35    1.4196     2.0403     2.1596     0.8222     1.4079     2.1623 
   C  36    2.1798     2.8523     2.9628     1.4532     1.6734     2.4737 
   C  37    2.8650     3.4396     3.3820     2.2080     2.4914     3.2913 
   C  38    2.9828     3.3889     3.1388     2.4865     2.9726     3.7671 
   C  39    2.4570     2.7064     2.3463     2.1616     2.8290     3.5697 
   C  40    1.6278     1.9350     1.7332     1.3960     2.1414     2.8280 
   C  41    2.1396     1.5363     2.0066     2.9193     3.2886     3.0728 
   C  42    2.7073     1.9290     2.0077     3.4979     4.0102     3.9170 

              C  31      C  32      C  33      C  34      C  35      C  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    0.8342     0.0000 
   C  33    1.4317     0.8286     0.0000 
   C  34    1.6445     1.4434     0.8438     0.0000 
   C  35    2.8564     2.9832     2.4758     1.6323     0.0000 
   C  36    2.9989     2.8928     2.2115     1.4498     0.8194     0.0000 
   C  37    3.7917     3.6112     2.8651     2.1904     1.4455     0.8182 
   C  38    4.3677     4.2904     3.5890     2.8479     1.6645     1.3982 
   C  39    4.2776     4.3644     3.7709     2.9515     1.4212     1.6117 
   C  40    3.5821     3.7763     3.2873     2.4438     0.8115     1.3982 
   C  41    3.7207     4.4840     4.6627     4.1311     3.5242     4.3126 
   C  42    4.6171     5.3488     5.4466     4.8355     3.9549     4.7723 

              C  37      C  38      C  39      C  40      C  41      C  42
              ------------------------------------------------------------------
   C  37    0.0000 
   C  38    0.8061     0.0000 
   C  39    1.4268     0.8504     0.0000 
   C  40    1.6580     1.4567     0.8292     0.0000 
   C  41    4.9527     4.9248     4.2241     3.4696     0.0000 
   C  42    5.3104     5.1379     4.3540     3.7038     0.9623     0.0000 




ATOMIC CHARGES
   C   1    0.1418758819
   C   2    0.0360946697
   P   3   -0.0062898827
   C   4    0.0021699939
   C   5    0.0004988961
   C   6    0.0000405903
   C   7    0.0000025980
   C   8    0.0000405903
   C   9    0.0004988961
   C  10    0.0021699939
   C  11    0.0004988961
   C  12    0.0000405903
   C  13    0.0000025980
   C  14    0.0000405903
   C  15    0.0004988961
   C  16    0.0035039127
   C  17   -0.0000734635
   C  18   -0.0009604882
   C  19    0.0156370288
   C  20    0.0435169503
   C  21    0.0156370288
   C  22   -0.0009604882
   C  23   -0.0000734635
   C  24    0.0035039127
   C  25    0.0360946697
   C  26    0.1418758819
   O  27   -0.4540399079
   P  28   -0.0062898827
   C  29    0.0021699939
   C  30    0.0004988961
   C  31    0.0000405903
   C  32    0.0000025980
   C  33    0.0000405903
   C  34    0.0004988961
   C  35    0.0021699939
   C  36    0.0004988961
   C  37    0.0000405903
   C  38    0.0000025980
   C  39    0.0000405903
   C  40    0.0004988961
   C  41    0.0089706903
   C  42    0.0089706903


BOND ANGLES
   2    1   19  Car  Car  Car    120.554
   2    1   27  Car  Car   O3    118.524
  19    1   27  Car  Car   O3    120.922
   1    2    3  Car  Car    P    155.688
   1    2   16  Car  Car  Car    119.134
   3    2   16    P  Car  Car     85.177
   2    3    4  Car    P  Car    121.703
   2    3   10  Car    P  Car    119.545
   4    3   10  Car    P  Car    118.753
   3    4    5    P  Car  Car    120.496
   3    4    9    P  Car  Car    121.727
   5    4    9  Car  Car  Car    117.777
   4    5    6  Car  Car  Car    121.617
   5    6    7  Car  Car  Car    119.462
   6    7    8  Car  Car  Car    118.018
   7    8    9  Car  Car  Car    121.858
   4    9    8  Car  Car  Car    121.269
   3   10   11    P  Car  Car    121.379
   3   10   15    P  Car  Car    120.809
  11   10   15  Car  Car  Car    117.812
  10   11   12  Car  Car  Car    122.099
  11   12   13  Car  Car  Car    121.459
  12   13   14  Car  Car  Car    117.492
  13   14   15  Car  Car  Car    121.595
  10   15   14  Car  Car  Car    119.542
   2   16   17  Car  Car  Car    120.311
  16   17   18  Car  Car  Car    119.051
  17   18   19  Car  Car  Car    121.661
   1   19   18  Car  Car  Car    119.288
  18   19   20  Car  Car   C3    129.824
   1   19   20  Car  Car   C3    110.888
  19   20   21  Car   C3  Car    137.262
  19   20   41  Car   C3   C3    158.306
  19   20   42  Car   C3   C3     63.379
  21   20   41  Car   C3   C3     64.433
  21   20   42  Car   C3   C3    159.360
  41   20   42   C3   C3   C3     94.927
  20   21   22   C3  Car  Car    127.844
  20   21   26   C3  Car  Car    111.851
  22   21   26  Car  Car  Car    120.305
  21   22   23  Car  Car  Car    119.389
  22   23   24  Car  Car  Car    120.305
  23   24   25  Car  Car  Car    120.101
  24   25   26  Car  Car  Car    119.797
  24   25   28  Car  Car    P     82.337
  26   25   28  Car  Car    P    157.866
  25   26   27  Car  Car   O3    119.797
  21   26   25  Car  Car  Car    120.101
  21   26   27  Car  Car   O3    120.101
   1   27   26  Car   O3  Car    118.977
  25   28   29  Car    P  Car    119.051
  25   28   35  Car    P  Car    122.888
  29   28   35  Car    P  Car    118.062
  28   29   30    P  Car  Car    124.177
  28   29   34    P  Car  Car    120.314
  30   29   34  Car  Car  Car    115.509
  29   30   31  Car  Car  Car    125.001
  30   31   32  Car  Car  Car    119.086
  31   32   33  Car  Car  Car    118.868
  32   33   34  Car  Car  Car    119.313
  29   34   33  Car  Car  Car    122.222
  28   35   36    P  Car  Car    124.559
  28   35   40    P  Car  Car    117.408
  36   35   40  Car  Car  Car    118.032
  35   36   37  Car  Car  Car    123.945
  36   37   38  Car  Car  Car    118.817
  37   38   39  Car  Car  Car    118.898
  38   39   40  Car  Car  Car    120.272
  35   40   39  Car  Car  Car    120.036


TORSION ANGLES
  19    1    2    3    179.974
  19    1    2   16      0.026
  27    1    2    3      0.026
  27    1    2   16    179.974
   1    2    3    4      0.026
   1    2    3   10    179.974
  16    2    3    4    179.974
  16    2    3   10      0.026
   2    3    4    5      0.026
   2    3    4    9    179.974
  10    3    4    5    179.974
  10    3    4    9      0.026
   3    4    5    6    179.974
   9    4    5    6      0.026
   4    5    6    7      0.026
   5    6    7    8      0.026
   9    8    7    6      0.026
   4    9    8    7      0.026
   3    4    9    8    179.974
   5    4    9    8      0.026
   2    3   10   11      0.026
   2    3   10   15    179.974
   4    3   10   11    179.974
   4    3   10   15      0.026
   3   10   11   12    179.974
  15   10   11   12      0.026
  10   11   12   13      0.026
  11   12   13   14      0.026
  15   14   13   12      0.026
  10   15   14   13      0.026
   3   10   15   14    179.974
  11   10   15   14      0.026
   1    2   16   17      0.026
   3    2   16   17    179.974
   2   16   17   18      0.026
  19   18   17   16      0.026
   1   19   18   17      0.026
  20   19   18   17    179.974
   2    1   19   18      0.026
   2    1   19   20    179.974
  27    1   19   18    179.974
  27    1   19   20      0.026
  18   19   20   21    179.974
  18   19   20   41      0.026
  18   19   20   42      0.026
   1   19   20   21      0.026
   1   19   20   41    179.974
   1   19   20   42    179.974
  19   20   21   22    179.974
  19   20   21   26      0.026
  41   20   21   22      0.026
  41   20   21   26    179.974
  42   20   21   22      0.026
  42   20   21   26    179.974
  20   21   22   23    179.974
  26   21   22   23      0.026
  21   22   23   24      0.026
  25   24   23   22      0.026
  26   25   24   23      0.026
  28   25   24   23    179.974
  27   26   25   24    179.974
  27   26   25   28      0.026
  21   26   25   24      0.026
  21   26   25   28    179.974
   1   27   26   25    179.974
   1   27   26   21      0.026
   2    1   27   26    179.974
  19    1   27   26      0.026
  25   26   21   20    179.974
  25   26   21   22      0.026
  27   26   21   20      0.026
  27   26   21   22    179.974
  24   25   28   29      0.026
  24   25   28   35    179.974
  26   25   28   29    179.974
  26   25   28   35      0.026
  25   28   29   30      0.026
  25   28   29   34    179.974
  35   28   29   30    179.974
  35   28   29   34      0.026
  28   29   30   31    179.974
  34   29   30   31      0.026
  29   30   31   32      0.026
  30   31   32   33      0.026
  34   33   32   31      0.026
  29   34   33   32      0.026
  28   29   34   33    179.974
  30   29   34   33      0.026
  25   28   35   36    179.974
  25   28   35   40      0.026
  29   28   35   36      0.026
  29   28   35   40    179.974
  28   35   36   37    179.974
  40   35   36   37      0.026
  35   36   37   38      0.026
  36   37   38   39      0.026
  40   39   38   37      0.026
  35   40   39   38      0.026
  28   35   40   39    179.974
  36   35   40   39      0.026