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Benzyldi-1-adamantylphosphine
Benzyldi-1-adamantylphosphine
ID: BP-12234
CAS:395116-70-8
Supplier:BroadPharm

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SMILES:C12(P(C34CC5CC(C3)CC(C4)C5)Cc3ccccc3)CC3CC(C2)CC(C1)C3	
FORMULA: C27H37P
MASS: 392.5564
EXACT MASS: 392.2632878
INTERATOMIC DISTANCES

              C   1      C   2      P   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    2.1654     0.0000 
   P   3    1.2500     1.2507     0.0000 
   C   4    1.2507     3.3082     2.1654     0.0000 
   C   5    1.2507     2.5000     2.1654     2.1666     0.0000 
   C   6    0.4717     2.6353     1.6563     0.8437     1.3796     0.0000 
   C   7    2.3944     0.4694     1.6532     3.5968     2.4941     2.8648 
   C   8    2.4978     1.2471     2.1625     3.7484     2.1634     2.9341 
   C   9    3.3074     1.2500     2.1654     4.3309     3.7500     3.7621 
   C  10    0.7625     2.8513     2.0125     1.0920     1.0920     0.4684 
   C  11    2.8454     0.7577     2.0084     4.0307     2.9494     3.3168 
   C  12    4.3288     2.1634     3.3055     5.4476     4.5061     4.7985 
   C  13    3.7484     2.1625     3.3054     4.9991     3.3055     4.1828 
   C  14    2.1654     3.7500     3.3074     2.5013     1.2500     2.0175 
   C  15    2.1654     4.3309     3.3074     1.2500     2.5013     1.6966 
   C  16    2.1654     2.1666     1.2507     2.5000     3.3082     2.3986 
   C  17    4.5056     2.4978     3.7484     5.7274     4.3288     4.9703 
   C  18    1.3413     3.5029     2.4679     0.5570     1.9201     0.8695 
   C  19    1.3388     2.9827     2.4666     1.9160     0.5593     1.2666 
   C  20    2.9755     1.3359     2.4621     4.2216     2.7144     3.4261 
   C  21    3.4949     1.3332     2.4613     4.6028     3.7536     3.9628 
   C  22    2.5000     4.5071     3.7500     2.1654     2.1654     2.1345 
   C  23    3.3074     2.5013     2.1654     3.7500     4.3309     3.6002 
   C  24    3.7500     2.1654     2.5000     4.5071     4.5071     4.1424 
   C  25    4.3309     3.7521     3.3083     4.5071     5.4501     4.5456 
   C  26    5.4493     4.5087     4.3309     5.7284     6.4964     5.7060 
   C  27    5.0000     3.3074     3.7500     5.7284     5.7284     5.3903 
   C  28    5.7284     4.3309     4.5071     6.2500     6.6149     6.0624 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.8401     0.0000 
   C   9    1.3812     2.1634     0.0000 
   C  10    3.0162     2.9541     4.0356     0.0000 
   C  11    0.4662     1.0849     1.0950     3.4798     0.0000 
   C  12    2.0201     2.5000     1.2471     5.0039     1.5579     0.0000 
   C  13    1.6965     1.2507     2.4978     4.1823     1.5501     2.1654 
   C  14    3.7293     3.3061     5.0000     1.5528     4.1772     5.7276 
   C  15    4.5414     4.5056     5.4492     1.5528     4.9996     6.4943 
   C  16    2.6338     3.3054     2.5013     2.8513     2.8498     3.7484 
   C  17    2.1368     2.1654     2.1625     5.0644     1.7401     1.2507 
   C  18    3.7326     3.7599     4.6097     0.8459     4.1859     5.6653 
   C  19    3.0179     2.7219     4.2280     0.8420     3.4787     5.0366 
   C  20    0.8665     0.5516     1.9184     3.4772     0.8416     2.0238 
   C  21    1.2655     1.9110     0.5555     4.1838     0.8440     0.8453 
   C  22    4.5944     4.3288     5.7284     1.7375     5.0593     6.6135 
   C  23    2.9367     3.7484     2.1666     4.0356     2.9574     3.3054 
   C  24    2.4715     3.3055     1.2507     4.5125     2.2986     2.1625 
   C  25    4.1856     4.9992     3.3096     5.0057     4.1864     4.3292 
   C  26    4.8882     5.7275     3.7521     6.1564     4.7789     4.5060 
   C  27    3.5331     4.3288     2.1654     5.7625     3.2552     2.4978 
   C  28    4.6232     5.4476     3.3082     6.4787     4.4013     3.7484 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    4.3288     0.0000 
   C  15    5.7274     2.1666     0.0000 
   C  16    4.3291     4.3309     3.7500     0.0000 
   C  17    1.2500     5.4476     6.6137     4.5060     0.0000 
   C  18    5.0002     2.0205     0.8403     2.9822     5.8293     0.0000 
   C  19    3.8608     0.8418     2.0166     3.5007     4.8873     1.5542 
   C  20    0.8439     3.8532     5.0300     3.4983     1.6149     4.2679 
   C  21    2.0141     4.9933     5.6594     2.9787     1.6087     4.8276 
   C  22    5.4476     1.2507     1.2507     4.5071     6.4943     1.6095 
   C  23    4.5060     5.4492     5.0000     1.2500     4.3291     4.2277 
   C  24    3.7484     5.7284     5.7284     2.1654     3.3054     4.9040 
   C  25    5.7281     6.4964     5.7284     2.1655     5.4485     5.0366 
   C  26    6.2499     7.6045     6.9598     3.3075     5.7281     6.2477 
   C  27    4.5056     6.9598     6.9598     3.3074     3.7484     6.1413 
   C  28    5.7274     7.8067     7.5000     3.7500     4.9991     6.7236 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    3.2725     0.0000 
   C  21    4.2673     1.5530     0.0000 
   C  22    1.6075     4.8798     5.8225     0.0000 
   C  23    4.6080     3.7595     2.7211     5.7284     0.0000 
   C  24    4.9033     3.1390     1.7664     6.2500     1.2507     0.0000 
   C  25    5.6653     5.0002     3.8615     6.6149     1.2508     2.1667 
   C  26    6.7648     5.6201     4.2579     7.8067     2.1655     2.5014 
   C  27    6.1408     4.0542     2.5177     7.5000     2.1654     1.2500 
   C  28    6.9690     5.2250     3.7204     8.1969     2.5000     2.1654 

              C  25      C  26      C  27      C  28
              --------------------------------------------
   C  25    0.0000 
   C  26    1.2500     0.0000 
   C  27    2.5014     2.1667     0.0000 
   C  28    2.1655     1.2508     1.2507     0.0000 



ATOMIC CHARGES
   C   1    0.0144498255
   C   2    0.0144498255
   P   3   -0.0763315501
   C   4    0.0040031708
   C   5    0.0040031708
   C   6    0.0040031708
   C   7    0.0040031708
   C   8    0.0040031708
   C   9    0.0040031708
   C  10    0.0003376998
   C  11    0.0003376998
   C  12    0.0003376998
   C  13    0.0003376998
   C  14    0.0003376998
   C  15    0.0003376998
   C  16    0.0475405705
   C  17    0.0000228785
   C  18    0.0000228785
   C  19    0.0000228785
   C  20    0.0000228785
   C  21    0.0000228785
   C  22    0.0000228785
   C  23   -0.0178272388
   C  24   -0.0039109682
   C  25   -0.0039109682
   C  26   -0.0003111266
   C  27   -0.0003111266
   C  28   -0.0000197375


BOND ANGLES
   3    1    4    P   C3   C3    119.982
   3    1    5    P   C3   C3    119.982
   3    1    6    P   C3   C3    144.342
   4    1    5   C3   C3   C3    120.035
   4    1    6   C3   C3   C3     24.360
   5    1    6   C3   C3   C3     95.675
   3    2    7    P   C3   C3    143.903
   3    2    8    P   C3   C3    119.941
   3    2    9    P   C3   C3    119.982
   7    2    8   C3   C3   C3     23.961
   7    2    9   C3   C3   C3     96.115
   8    2    9   C3   C3   C3    120.077
   1    3    2   C3    P   C3    119.982
   2    3   16   C3    P   C3    120.035
   1    3   16   C3    P   C3    119.982
   1    4   15   C3   C3   C3    119.982
   1    5   14   C3   C3   C3    119.982
   1    6   10   C3   C3   C3    108.392
   2    7   11   C3   C3   C3    108.163
   2    8   13   C3   C3   C3    119.941
   2    9   12   C3   C3   C3    120.077
   6   10   19   C3   C3   C3    148.965
   6   10   18   C3   C3   C3     76.953
  18   10   19   C3   C3   C3    134.082
   7   11   21   C3   C3   C3    148.630
   7   11   20   C3   C3   C3     77.125
  20   11   21   C3   C3   C3    134.245
   9   12   17   C3   C3   C3    119.941
   9   12   21   C3   C3   C3     21.528
  17   12   21   C3   C3   C3     98.413
   8   13   20   C3   C3   C3     20.894
   8   13   17   C3   C3   C3    119.982
  17   13   20   C3   C3   C3     99.088
   5   14   19   C3   C3   C3     21.484
   5   14   22   C3   C3   C3    119.982
  19   14   22   C3   C3   C3     98.498
   4   15   18   C3   C3   C3     21.218
   4   15   22   C3   C3   C3    119.982
  18   15   22   C3   C3   C3     98.765
   3   16   23    P   C3  Car    119.982
  12   17   13   C3   C3   C3    119.982
  10   18   15   C3   C3   C3    134.121
  10   19   14   C3   C3   C3    134.499
  11   20   13   C3   C3   C3    133.759
  11   21   12   C3   C3   C3    134.513
  14   22   15   C3   C3   C3    120.035
  16   23   24   C3  Car  Car    119.982
  16   23   25   C3  Car  Car    119.980
  24   23   25  Car  Car  Car    120.037
  23   24   27  Car  Car  Car    119.982
  23   25   26  Car  Car  Car    119.980
  25   26   28  Car  Car  Car    119.980
  24   27   28  Car  Car  Car    119.982
  26   28   27  Car  Car  Car    120.037


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


CHIRAL ATOMS
  26   28   27   24      0.026
  26   28   27   24      0.026
  26   28   27   24      0.026
  26   28   27   24      0.026
  26   28   27   24      0.026
  26   28   27   24      0.026
  26   28   27   24      0.026
  26   28   27   24      0.026
  26   28   27   24      0.026