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Butyldi-1-adamantylphosphine
Butyldi-1-adamantylphosphine
ID: BP-12241
CAS:321921-71-5
Supplier:BroadPharm

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SMILES:C12(P(C34CC5CC(C3)CC(C4)C5)CCCC)CC3CC(C1)CC(C2)C3	
FORMULA: C24H39P
MASS: 358.5402
EXACT MASS: 358.2789379
INTERATOMIC DISTANCES

              C   1      C   2      P   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    2.1655     0.0000 
   P   3    1.2500     1.2508     0.0000 
   C   4    1.2507     3.3083     2.1654     0.0000 
   C   5    1.2508     2.5000     2.1655     2.1667     0.0000 
   C   6    0.4717     2.6354     1.6563     0.8437     1.3797     0.0000 
   C   7    2.3944     0.4693     1.6532     3.5968     2.4940     2.8648 
   C   8    2.5014     1.2507     2.1667     3.7521     2.1654     2.9376 
   C   9    3.3075     1.2500     2.1655     4.3309     3.7500     3.7621 
   C  10    0.7625     2.8513     2.0125     1.0920     1.0921     0.4684 
   C  11    2.8454     0.7576     2.0084     4.0307     2.9494     3.3168 
   C  12    4.3309     2.1654     3.3083     5.4501     4.5071     4.8006 
   C  13    3.7485     2.1625     3.3055     4.9992     3.3055     4.1829 
   C  14    2.1655     3.7500     3.3075     2.5014     1.2500     2.0175 
   C  15    2.1654     4.3309     3.3074     1.2500     2.5014     1.6966 
   C  16    2.5000     4.5071     3.7500     2.1654     2.1655     2.1345 
   C  17    4.5057     2.4978     3.7485     5.7275     4.3288     4.9704 
   C  18    1.3412     3.5029     2.4679     0.5571     1.9201     0.8695 
   C  19    1.3388     2.9827     2.4666     1.9160     0.5594     1.2666 
   C  20    2.9755     1.3358     2.4621     4.2216     2.7144     3.4261 
   C  21    3.4949     1.3331     2.4613     4.6028     3.7536     3.9628 
   C  22    2.1654     2.1667     1.2507     2.5000     3.3083     2.3986 
   C  23    3.3074     2.5014     2.1654     3.7500     4.3309     3.6002 
   C  24    3.7500     2.1655     2.5000     4.5071     4.5071     4.1424 
   C  25    5.0000     3.3075     3.7500     5.7284     5.7284     5.3903 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.8432     0.0000 
   C   9    1.3812     2.1654     0.0000 
   C  10    3.0162     2.9572     4.0356     0.0000 
   C  11    0.4662     1.0866     1.0950     3.4798     0.0000 
   C  12    2.0214     2.5000     1.2507     5.0057     1.5590     0.0000 
   C  13    1.6966     1.2471     2.4978     4.1824     1.5502     2.1634 
   C  14    3.7293     3.3074     5.0000     1.5529     4.1772     5.7284 
   C  15    4.5414     4.5087     5.4493     1.5528     4.9996     6.4964 
   C  16    4.5944     4.3309     5.7284     1.7375     5.0593     6.6149 
   C  17    2.1368     2.1634     2.1625     5.0644     1.7402     1.2471 
   C  18    3.7325     3.7631     4.6097     0.8458     4.1859     5.6674 
   C  19    3.0179     2.7240     4.2280     0.8420     3.4787     5.0377 
   C  20    0.8665     0.5497     1.9183     3.4772     0.8416     2.0233 
   C  21    1.2655     1.9122     0.5554     4.1838     0.8440     0.8479 
   C  22    2.6338     3.3096     2.5014     2.8513     2.8498     3.7521 
   C  23    2.9367     3.7521     2.1667     4.0356     2.9574     3.3096 
   C  24    2.4715     3.3083     1.2508     4.5125     2.2986     2.1667 
   C  25    3.5331     4.3309     2.1655     5.7625     3.2552     2.5014 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    4.3288     0.0000 
   C  15    5.7275     2.1667     0.0000 
   C  16    5.4476     1.2508     1.2507     0.0000 
   C  17    1.2500     5.4476     6.6138     6.4943     0.0000 
   C  18    5.0002     2.0205     0.8403     1.6094     5.8293     0.0000 
   C  19    3.8609     0.8418     2.0166     1.6075     4.8873     1.5541 
   C  20    0.8440     3.8532     5.0300     4.8798     1.6150     4.2678 
   C  21    2.0142     4.9933     5.6594     5.8225     1.6088     4.8276 
   C  22    4.3292     4.3309     3.7500     4.5071     4.5060     2.9823 
   C  23    4.5060     5.4493     5.0000     5.7284     4.3292     4.2277 
   C  24    3.7485     5.7284     5.7284     6.2500     3.3055     4.9040 
   C  25    4.5057     6.9598     6.9598     7.5000     3.7485     6.1413 

              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    3.5007     3.4983     2.9787     0.0000 
   C  23    4.6080     3.7595     2.7211     1.2500     0.0000 
   C  24    4.9033     3.1390     1.7664     2.1654     1.2507     0.0000 
   C  25    6.1408     4.0542     2.5177     3.3074     2.1654     1.2500 

              C  25
              -----------
   C  25    0.0000 



ATOMIC CHARGES
   C   1    0.0141608611
   C   2    0.0141608611
   P   3   -0.0809446411
   C   4    0.0039937020
   C   5    0.0039937020
   C   6    0.0039937020
   C   7    0.0039937020
   C   8    0.0039937020
   C   9    0.0039937020
   C  10    0.0003375795
   C  11    0.0003375795
   C  12    0.0003375795
   C  13    0.0003375795
   C  14    0.0003375795
   C  15    0.0003375795
   C  16    0.0000228775
   C  17    0.0000228775
   C  18    0.0000228775
   C  19    0.0000228775
   C  20    0.0000228775
   C  21    0.0000228775
   C  22    0.0214421078
   C  23    0.0046721750
   C  24    0.0003716471
   C  25    0.0000120352


BOND ANGLES
   3    1    4    P   C3   C3    119.982
   3    1    5    P   C3   C3    119.980
   3    1    6    P   C3   C3    144.342
   4    1    5   C3   C3   C3    120.037
   4    1    6   C3   C3   C3     24.360
   5    1    6   C3   C3   C3     95.678
   3    2    7    P   C3   C3    143.904
   3    2    8    P   C3   C3    120.037
   3    2    9    P   C3   C3    119.980
   7    2    8   C3   C3   C3     23.866
   7    2    9   C3   C3   C3     96.116
   8    2    9   C3   C3   C3    119.982
   1    3    2   C3    P   C3    119.980
   2    3   22   C3    P   C3    120.037
   1    3   22   C3    P   C3    119.982
   1    4   15   C3   C3   C3    119.982
   1    5   14   C3   C3   C3    119.980
   1    6   10   C3   C3   C3    108.392
   2    7   11   C3   C3   C3    108.162
   2    8   13   C3   C3   C3    119.941
   2    9   12   C3   C3   C3    119.982
   6   10   19   C3   C3   C3    148.965
   6   10   18   C3   C3   C3     76.956
  18   10   19   C3   C3   C3    134.080
   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     21.400
  17   12   21   C3   C3   C3     98.541
   8   13   20   C3   C3   C3     20.989
   8   13   17   C3   C3   C3    120.077
  17   13   20   C3   C3   C3     99.087
   5   14   16   C3   C3   C3    119.980
   5   14   19   C3   C3   C3     21.490
  16   14   19   C3   C3   C3     98.490
   4   15   18   C3   C3   C3     21.224
   4   15   16   C3   C3   C3    119.982
  16   15   18   C3   C3   C3     98.758
  14   16   15   C3   C3   C3    120.037
  12   17   13   C3   C3   C3    120.077
  10   18   15   C3   C3   C3    134.130
  10   19   14   C3   C3   C3    134.505
  11   20   13   C3   C3   C3    133.760
  11   21   12   C3   C3   C3    134.290
   3   22   23    P   C3   C3    119.982
  22   23   24   C3   C3   C3    119.982
  23   24   25   C3   C3   C3    119.982


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


CHIRAL ATOMS
  13   20   11   21      0.026
  13   20   11   21      0.026
  13   20   11   21      0.026
  13   20   11   21      0.026
  13   20   11   21      0.026
  13   20   11   21      0.026
  13   20   11   21      0.026
  13   20   11   21      0.026
  13   20   11   21      0.026