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N-Phenyl-2-(dicyclohexylphosphino)pyrrole
N-Phenyl-2-(dicyclohexylphosphino)pyrrole
ID: BP-12240
CAS:672937-60-9
Supplier:BroadPharm

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SMILES:c1(n(ccc1)c1ccccc1)P(C1CCCCC1)C1CCCCC1	
FORMULA: C22H30NP
MASS: 339.4541
EXACT MASS: 339.2115866
INTERATOMIC DISTANCES

              C   1      N   2      P   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    1.2525     0.0000 
   P   3    1.6259     2.5691     0.0000 
   C   4    1.2497     2.0253     2.5681     0.0000 
   C   5    2.0212     1.2478     3.6021     2.0233     0.0000 
   C   6    2.2278     1.2482     2.9550     3.2350     2.2256     0.0000 
   C   7    2.0193     2.0218     3.6011     1.2480     1.2508     3.2328 
   C   8    2.8167     3.1985     1.6260     3.9909     4.4299     2.8966 
   C   9    2.4974     3.6481     1.2500     2.9863     4.5088     4.1861 
   C  10    3.3483     2.1650     4.2069     4.1676     2.6112     1.2519 
   C  11    2.6126     2.1640     2.5743     3.8275     3.3430     1.2479 
   C  12    3.9498     4.4423     2.4987     5.0431     5.6653     4.1137 
   C  13    2.7071     3.9594     2.1654     2.6268     4.5140     4.7903 
   C  14    3.6649     4.7265     2.1655     4.2368     5.6859     5.0580 
   C  15    3.0816     2.9459     2.4975     4.3313     4.1744     2.1805 
   C  16    3.8606     3.3052     3.6664     5.0692     4.3881     2.1640 
   C  17    4.3951     3.3085     4.9546     5.3336     3.8618     2.1688 
   C  18    4.3273     4.0780     3.6649     5.5766     5.2631     3.1067 
   C  19    4.9792     5.2581     3.6622     6.1420     6.5055     4.6678 
   C  20    3.9509     5.2032     3.3074     3.7297     5.6937     6.0354 
   C  21    4.6597     5.8082     3.3075     4.9961     6.6611     6.2500 
   C  22    4.6001     3.7500     4.7347     5.7104     4.5966     2.5018 
   C  23    5.1337     5.1084     4.1237     6.3684     6.3343     4.2607 
   C  24    4.7749     6.0083     3.7500     4.7895     6.6643     6.6695 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    4.8101     0.0000 
   C   9    4.1968     2.4975     0.0000 
   C  10    3.8272     4.0117     5.4362     0.0000 
   C  11    4.1626     1.8877     3.8027     2.1627     0.0000 
   C  12    5.9674     1.2507     2.8766     5.1688     3.0073     0.0000 
   C  13    3.8667     3.6649     1.2507     5.9956     4.6880     4.1273 
   C  14    5.4418     2.7071     1.2508     6.3010     4.4122     2.4974 
   C  15    4.8629     1.2500     3.5995     3.0652     0.9414     2.1654 
   C  16    5.3267     2.5312     4.8331     2.4982     1.2482     3.3039 
   C  17    5.0714     4.3549     6.2045     1.2509     2.4999     5.3500 
   C  18    6.0523     2.1654     4.6597     3.6498     1.9209     2.5000 
   C  19    6.9669     2.1625     4.1237     5.5326     3.4389     1.2471 
   C  20    4.9280     4.6597     2.1654     7.2449     5.8735     4.8737 
   C  21    6.2407     3.9509     2.1655     7.4996     5.6558     3.5994 
   C  22    5.7078     3.7575     5.9495     2.1639     2.1649     4.5518 
   C  23    7.0035     2.4978     4.8707     4.8899     3.0247     2.1634 
   C  24    6.0233     4.7749     2.5000     7.9143     6.2850     4.6597 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.1667     0.0000 
   C  15    4.6597     3.9509     0.0000 
   C  16    5.8250     5.2340     1.2831     0.0000 
   C  17    6.9247     6.9051     3.1896     2.1658     0.0000 
   C  18    5.7963     4.7749     1.2507     1.1810     3.3225     0.0000 
   C  19    5.3744     3.6620     2.4978     3.2636     5.4279     2.1634 
   C  20    1.2500     2.5014     5.7549     6.9667     8.1600     6.8239 
   C  21    2.5014     1.2500     5.1977     6.4807     8.1434     5.9807 
   C  22    6.8513     6.4439     2.5092     1.2520     1.2491     2.2524 
   C  23    6.0964     4.6574     2.1625     2.4270     4.5465     1.2471 
   C  24    2.1654     2.1655     5.9807     7.2503     8.7044     6.9029 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    6.0964     0.0000 
   C  21    4.6574     2.1667     0.0000 
   C  22    4.4137     8.0378     7.6935     0.0000 
   C  23    1.2500     6.9693     5.7531     3.4143     0.0000 
   C  24    5.7938     1.2507     1.2508     8.4101     6.8218     0.0000 




ATOMIC CHARGES
   C   1    0.0571650657
   N   2   -0.3052007207
   P   3   -0.0388276103
   C   4    0.0188362555
   C   5    0.0801168861
   C   6    0.0640319375
   C   7    0.0205038007
   C   8    0.0225427715
   C   9    0.0225427715
   C  10    0.0175175921
   C  11    0.0175175921
   C  12    0.0046612516
   C  13    0.0046612516
   C  14    0.0046612516
   C  15    0.0046612516
   C  16    0.0014919314
   C  17    0.0014919314
   C  18    0.0003700660
   C  19    0.0003700660
   C  20    0.0003700660
   C  21    0.0003700660
   C  22    0.0000971041
   C  23    0.0000237104
   C  24    0.0000237104


BOND ANGLES
   2    1    3  Nar  Car    P    125.903
   2    1    4  Nar  Car  Car    108.078
   3    1    4    P  Car  Car    126.019
   1    2    5  Car  Nar  Car    107.872
   1    2    6  Car  Nar  Car    125.968
   5    2    6  Car  Nar  Car    126.160
   1    3    8  Car    P   C3    120.037
   1    3    9  Car    P   C3    119.982
   8    3    9   C3    P   C3    119.980
   1    4    7  Car  Car  Car    107.889
   2    5    7  Nar  Car  Car    108.029
   2    6   10  Nar  Car  Car    119.982
   2    6   11  Nar  Car  Car    120.218
  10    6   11  Car  Car  Car    119.800
   4    7    5  Car  Car  Car    108.131
   3    8   12    P   C3   C3    120.037
   3    8   15    P   C3   C3    119.980
  12    8   15   C3   C3   C3    119.982
   3    9   13    P   C3   C3    119.982
   3    9   14    P   C3   C3    119.980
  13    9   14   C3   C3   C3    120.037
   6   10   17  Car  Car  Car    120.125
   6   11   16  Car  Car  Car    120.218
   8   12   19   C3   C3   C3    119.941
   9   13   20   C3   C3   C3    119.982
   9   14   21   C3   C3   C3    119.980
   8   15   18   C3   C3   C3    119.982
  11   16   22  Car  Car  Car    119.978
  10   17   22  Car  Car  Car    119.896
  15   18   23   C3   C3   C3    119.941
  12   19   23   C3   C3   C3    120.077
  13   20   24   C3   C3   C3    119.982
  14   21   24   C3   C3   C3    119.980
  16   22   17  Car  Car  Car    119.984
  18   23   19   C3   C3   C3    120.077
  20   24   21   C3   C3   C3    120.037


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