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1-phenyladamantane
1-phenyladamantane ID: AN-47605
CAS:780-68-7
Supplier:AN PharmaTech Co Ltd

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SMILES:C12(CC3CC(C1)CC(C2)C3)c1ccccc1	522696
FORMULA: C16H20
MASS: 212.3300
EXACT MASS: 212.1565006
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    2.0062     0.0000 
   C   3    1.6724     0.4587     0.0000 
   C   4    1.6724     1.5881     1.6724     0.0000 
   C   5    0.9656     2.0723     1.9311     0.9655     0.0000 
   C   6    0.9656     1.4081     0.9655     1.9311     1.6724     0.0000 
   C   7    1.0863     1.0453     0.6272     1.6447     1.5681     0.3838 
   C   8    1.7511     0.7036     0.8893     0.8893     1.5191     1.5191 
   C   9    2.3699     1.0235     1.3913     1.1036     1.9776     2.1515 
   C  10    2.5550     0.9831     0.9661     2.5552     2.8972     1.6727 
   C  11    1.0000     2.9651     2.5872     2.5872     1.7023     1.7023 
   C  12    1.7320     3.7245     3.4044     2.9485     1.9830     2.6132 
   C  13    1.7320     3.3879     2.9485     3.4044     2.6132     1.9830 
   C  14    2.6457     4.6517     4.2996     3.9484     2.9829     3.4343 
   C  15    2.6457     4.3869     3.9484     4.2996     3.4343     2.9829 
   C  16    3.0000     4.9321     4.5262     4.5262     3.5818     3.5818 
   H  17    2.6219     0.6200     1.0405     1.9603     2.6046     2.0059 
   H  18    2.2089     0.2038     0.6200     1.7319     2.2637     1.5840 
   H  19    2.1682     2.1347     2.2722     0.6199     1.2920     2.5392 
   H  20    1.0837     1.5987     1.1436     2.1837     1.8778     0.2554 
   H  21    1.6387     1.0496     0.6217     2.1640     2.1871     0.6978 
   H  22    1.0530     2.0151     1.5626     2.4388     1.9725     0.6200 
   H  23    1.5626     1.4976     1.0530     2.4389     2.2855     0.6200 
   H  24    1.5626     2.4985     2.4389     1.0530     0.6200     2.2855 
   H  25    1.0529     2.6378     2.4388     1.5625     0.6200     1.9724 
   H  26    2.2788     0.4863     0.9262     1.4475     2.1384     1.8263 
   H  27    2.8991     1.1764     1.6278     1.7225     2.5880     2.5260 
   H  28    2.7897     1.6424     2.0062     1.2452     2.2091     2.7119 
   H  29    2.6482     1.5028     1.3212     2.9918     3.1718     1.6897 
   H  30    3.1359     1.3366     1.4866     2.9072     3.3844     2.2830 
   H  31    2.2788     1.1222     1.4475     0.9262     1.8263     2.1384 
   H  32    1.8397     3.7190     3.4604     2.6985     1.7662     2.7950 
   H  33    1.8397     3.1548     2.6985     3.4604     2.7950     1.7662 
   H  34    3.1408     5.1394     4.8111     4.2959     3.3412     3.9820 
   H  35    3.1408     4.7471     4.2959     4.8111     3.9820     3.3412 
   H  36    3.6200     5.5466     5.1368     5.1368     4.1871     4.1871 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.1451     0.0000 
   C   9    1.7712     0.6458     0.0000 
   C  10    1.4693     1.6827     1.9358     0.0000 
   C  11    1.9637     2.7511     3.3670     3.3749     0.0000 
   C  12    2.8091     3.3645     3.9148     4.2684     1.0000     0.0000 
   C  13    2.3446     3.3645     4.0086     3.5247     1.0000     1.7320 
   C  14    3.6834     4.3384     4.9037     5.1070     1.7320     1.0000 
   C  15    3.3427     4.3384     4.9789     4.5040     1.7320     2.0000 
   C  16    3.8998     4.7511     5.3645     5.2072     2.0000     1.7320 
   H  17    1.6560     1.1068     1.0477     1.0147     3.5850     4.3324 
   H  18    1.2311     0.8428     1.0390     0.9013     3.1640     3.9282 
   H  19    2.2631     1.4336     1.4162     3.1161     2.9938     3.1811 
   H  20    0.6199     1.7643     2.3905     1.7310     1.6789     2.6330 
   H  21    0.6200     1.4792     2.0124     0.9927     2.3918     3.3110 
   H  22    1.0036     2.1271     2.7652     2.1248     1.3818     2.3717 
   H  23    0.7953     1.8548     2.4274     1.3596     2.1500     3.1175 
   H  24    2.1522     1.8548     2.1565     3.3957     2.1500     2.1696 
   H  25    1.9761     2.1271     2.5974     3.3955     1.3817     1.4120 
   H  26    1.4466     0.6200     0.5952     1.3411     3.2696     3.9471 
   H  27    2.1440     1.1503     0.6200     1.8506     3.8987     4.5012 
   H  28    2.3401     1.1951     0.6200     2.5292     3.7632     4.1917 
   H  29    1.6228     2.1645     2.5067     0.6200     3.3306     4.2854 
   H  30    2.0519     2.0185     2.0869     0.6200     3.9843     4.8608 
   H  31    1.7651     0.6200     0.1913     2.0675     3.2696     3.7813 
   H  32    2.9152     3.2586     3.7438     4.3821     1.4158     0.6201 
   H  33    2.1494     3.2586     3.9014     3.1328     1.4158     2.2901 
   H  34    4.2064     4.7720     5.3050     5.6515     2.2901     1.4158 
   H  35    3.7169     4.7720     5.4173     4.7488     2.2901     2.6200 
   H  36    4.5113     5.3711     5.9840     5.7977     2.6200     2.2901 

              C  13      C  14      C  15      C  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.0000     0.0000 
   C  15    1.0000     1.7320     0.0000 
   C  16    1.7320     1.0000     1.0000     0.0000 
   H  17    3.9889     5.2676     4.9889     5.5504     0.0000 
   H  18    3.5669     4.8541     4.5667     5.1259     0.4250     0.0000 
   H  19    3.8818     4.1691     4.7255     4.8463     2.4115     2.2528 
   H  20    1.8299     3.4025     2.8271     3.4795     2.1767     1.7620 
   H  21    2.5521     4.1229     3.5424     4.2179     1.5411     1.1626 
   H  22    1.4120     3.0701     2.4071     3.0838     2.5981     2.1820 
   H  23    2.1696     3.8600     3.1445     3.8709     1.9975     1.6184 
   H  24    3.1175     3.1445     3.8600     3.8709     2.9607     2.6728 
   H  25    2.3716     2.4071     3.0700     3.0838     3.1953     2.8353 
   H  26    3.7813     4.9068     4.7744     5.2616     0.5146     0.4505 
   H  27    4.4646     5.4823     5.4523     5.8983     0.8370     1.0787 
   H  28    4.4869     5.1913     5.4325     5.7377     1.5778     1.6444 
   H  29    3.3019     5.0443     4.2406     5.0253     1.6328     1.4696 
   H  30    4.1428     5.7155     5.1189     5.8271     1.0415     1.1757 
   H  31    3.9471     4.7744     4.9068     5.2616     1.2191     1.1662 
   H  32    2.2901     1.4158     2.6200     2.2901     4.3009     3.9210 
   H  33    0.6201     2.6200     1.4158     2.2901     3.7238     3.3146 
   H  34    2.6200     0.6201     2.2901     1.4158     5.7481     5.3430 
   H  35    1.4158     2.2901     0.6201     1.4158     5.3301     4.9153 
   H  36    2.2901     1.4158     1.4158     0.6200     6.1642     5.7394 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    2.7895     0.0000 
   H  21    2.7816     0.7390     0.0000 
   H  22    3.0217     0.4221     1.1421     0.0000 
   H  23    3.0579     0.4917     0.4570     0.7970     0.0000 
   H  24    1.0408     2.4960     2.7645     2.5888     2.8936     0.0000 
   H  25    1.7721     2.1252     2.5865     2.0965     2.5887     0.7970 
   H  26    1.9017     2.0379     1.5335     2.4444     1.9772     2.4598 
   H  27    1.9811     2.7416     2.2247     3.1453     2.6741     2.7748 
   H  28    1.2632     2.9588     2.6256     3.3134     3.0312     2.2153 
   H  29    3.5840     1.6544     1.0146     1.9780     1.1843     3.7242 
   H  30    3.4127     2.3501     1.6113     2.7447     1.9748     3.8341 
   H  31    1.2256     2.3842     2.0622     2.7435     2.4598     1.9772 
   H  32    2.8211     2.8686     3.4780     2.6828     3.3602     1.7809 
   H  33    3.9970     1.5563     2.2108     1.1465     1.7809     3.3602 
   H  34    4.4411     3.9689     4.6769     3.6543     4.4367     3.4007 
   H  35    5.2669     3.1537     3.8294     2.7333     3.4007     4.4367 
   H  36    5.4419     4.0756     4.8122     3.6730     4.4520     4.4520 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    2.7434     0.0000 
   H  27    3.2078     0.7048     0.0000 
   H  28    2.8066     1.1942     0.8600     0.0000 
   H  29    3.5979     1.9197     2.4665     3.1139     0.0000 
   H  30    3.9189     1.5207     1.8111     2.6114     1.0214     0.0000 
   H  31    2.4444     0.7400     0.7982     0.5756     2.6217     2.2526 
   H  32    1.1465     3.8688     4.3533     3.9361     4.4842     4.9450 
   H  33    2.6827     3.5904     4.2917     4.4322     2.8317     3.7390 
   H  34    2.7333     5.3603     5.9008     5.5397     5.6194     6.2529 
   H  35    3.6543     5.1630     5.8555     5.9025     4.4146     5.3503 
   H  36    3.6729     5.8803     6.5182     6.3530     5.5918     6.4175 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    3.5904     0.0000 
   H  33    3.8688     2.8060     0.0000 
   H  34    5.1630     1.6200     3.2401     0.0000 
   H  35    5.3603     3.2401     1.6200     2.8060     0.0000 
   H  36    5.8803     2.8059     2.8059     1.6200     1.6200     0.0000 




ATOMIC CHARGES
   C   1   -0.0034643742
   C   2   -0.0397383764
   C   3   -0.0397383764
   C   4   -0.0397383764
   C   5   -0.0404825888
   C   6   -0.0404825888
   C   7   -0.0404825888
   C   8   -0.0472919524
   C   9   -0.0472919524
   C  10   -0.0472919524
   C  11   -0.0411676510
   C  12   -0.0580393959
   C  13   -0.0580393959
   C  14   -0.0614837653
   C  15   -0.0614837653
   C  16   -0.0617412613
   H  17    0.0301213430
   H  18    0.0301213430
   H  19    0.0301213430
   H  20    0.0276416860
   H  21    0.0276416860
   H  22    0.0276416860
   H  23    0.0276416860
   H  24    0.0276416860
   H  25    0.0276416860
   H  26    0.0270599141
   H  27    0.0270599141
   H  28    0.0270599141
   H  29    0.0270599141
   H  30    0.0270599141
   H  31    0.0270599141
   H  32    0.0620465215
   H  33    0.0620465215
   H  34    0.0617666663
   H  35    0.0617666663
   H  36    0.0617583572


BOND ANGLES
   5    1    6   C3   C3   C3    119.998
   5    1    7   C3   C3   C3     99.508
   5    1   11   C3   C3  Car    120.001
   6    1    7   C3   C3   C3     20.490
   6    1   11   C3   C3  Car    120.001
   7    1   11   C3   C3  Car    140.491
   7    2    9   C3   C3   C3    117.764
   7    2   10   C3   C3   C3     92.781
   7    2   17   C3   C3   HC    167.508
   9    2   10   C3   C3   C3    149.455
   9    2   17   C3   C3   HC     74.727
  10    2   17   C3   C3   HC     74.727
   6    3    8   C3   C3   C3    109.906
   6    3   10   C3   C3   C3    119.983
   6    3   18   C3   C3   HC    174.966
   8    3   10   C3   C3   C3    130.111
   8    3   18   C3   C3   HC     65.060
  10    3   18   C3   C3   HC     65.051
   5    4    8   C3   C3   C3    109.906
   5    4    9   C3   C3   C3    145.720
   5    4   19   C3   C3   HC    107.140
   8    4    9   C3   C3   C3     35.814
   8    4   19   C3   C3   HC    142.954
   9    4   19   C3   C3   HC    107.140
   1    5    4   C3   C3   C3    120.001
   1    5   24   C3   C3   HC    159.993
   1    5   25   C3   C3   HC     79.995
   4    5   24   C3   C3   HC     80.006
   4    5   25   C3   C3   HC    160.004
  24    5   25   HC   C3   HC     79.998
   1    6    3   C3   C3   C3    120.001
   1    6   22   C3   C3   HC     80.003
   1    6   23   C3   C3   HC    159.993
   3    6   22   C3   C3   HC    159.996
   3    6   23   C3   C3   HC     80.006
  22    6   23   HC   C3   HC     79.990
   1    7    2   C3   C3   C3    140.491
   1    7   20   C3   C3   HC     73.168
   1    7   21   C3   C3   HC    146.339
   2    7   20   C3   C3   HC    146.341
   2    7   21   C3   C3   HC     73.170
  20    7   21   HC   C3   HC     73.171
   3    8    4   C3   C3   C3    140.188
   3    8   26   C3   C3   HC     73.267
   3    8   31   C3   C3   HC    146.545
   4    8   26   C3   C3   HC    146.545
   4    8   31   C3   C3   HC     73.267
  26    8   31   HC   C3   HC     73.278
   2    9    4   C3   C3   C3     96.516
   2    9   27   C3   C3   HC     87.829
   2    9   28   C3   C3   HC    175.648
   4    9   27   C3   C3   HC    175.655
   4    9   28   C3   C3   HC     87.836
  27    9   28   HC   C3   HC     87.819
   2   10    3   C3   C3   C3     27.202
   2   10   29   C3   C3   HC    138.130
   2   10   30   C3   C3   HC    110.939
   3   10   29   C3   C3   HC    110.928
   3   10   30   C3   C3   HC    138.141
  29   10   30   HC   C3   HC    110.931
   1   11   12   C3  Car  Car    120.001
   1   11   13   C3  Car  Car    120.001
  12   11   13  Car  Car  Car    119.999
  11   12   14  Car  Car  Car    120.001
  11   12   32  Car  Car   HC    120.002
  14   12   32  Car  Car   HC    119.997
  11   13   15  Car  Car  Car    120.001
  11   13   33  Car  Car   HC    120.002
  15   13   33  Car  Car   HC    119.997
  12   14   16  Car  Car  Car    120.001
  12   14   34  Car  Car   HC    119.997
  16   14   34  Car  Car   HC    120.002
  13   15   16  Car  Car  Car    120.001
  13   15   35  Car  Car   HC    119.997
  16   15   35  Car  Car   HC    120.002
  14   16   15  Car  Car  Car    119.999
  14   16   36  Car  Car   HC    120.001
  15   16   36  Car  Car   HC    120.001


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


CHIRAL ATOMS
  35   15   16   36      0.026
  35   15   16   36      0.026
  35   15   16   36      0.026
  35   15   16   36      0.026