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1-(2-Methoxyphenyl)-2-(dicyclohexylphosphino)pyrrole
1-(2-Methoxyphenyl)-2-(dicyclohexylphosphino)pyrrole
ID: BP-12237
CAS:672937-63-2
Supplier:BroadPharm

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SMILES:c1(n(c2c(OC)cccc2)ccc1)P(C1CCCCC1)C1CCCCC1	
FORMULA: C23H32NOP
MASS: 369.4800
EXACT MASS: 369.2221513
INTERATOMIC DISTANCES

              C   1      N   2      P   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    1.2483     0.0000 
   P   3    1.6259     2.5658     0.0000 
   C   4    2.2277     1.2509     2.9549     0.0000 
   C   5    1.2498     2.0218     2.5681     3.2350     0.0000 
   C   6    2.0180     1.2478     3.5994     2.2266     2.0192     0.0000 
   C   7    2.0193     2.0201     3.6011     3.2327     1.2481     1.2471 
   C   8    3.3442     2.1650     4.2028     1.2479     4.1639     2.6112 
   C   9    2.4974     3.6443     1.2500     4.1860     2.9863     4.5055 
   C  10    2.8167     3.1969     1.6260     2.8965     3.9909     4.4285 
   O  11    3.7443     2.5007     4.9484     2.1655     4.2246     2.2968 
   C  12    2.6099     2.1640     2.5702     1.2491     3.8252     3.3430 
   C  13    4.3911     3.3085     4.9504     2.1649     5.3301     3.8618 
   C  14    3.6649     4.7230     2.1655     5.0579     4.2368     5.6828 
   C  15    3.0816     2.9459     2.4975     2.1805     4.3314     4.1742 
   C  16    3.9498     4.4406     2.4987     4.1137     5.0430     5.6638 
   C  17    2.7071     3.9553     2.1654     4.7902     2.6267     4.5101 
   C  18    4.9916     3.7486     6.1720     3.3049     5.4217     3.4368 
   C  19    3.8605     3.3068     3.6663     2.1640     5.0692     4.3891 
   C  20    4.5966     3.7500     4.7306     2.4990     5.7074     4.5966 
   C  21    4.6597     5.8045     3.3075     6.2499     4.9960     6.6577 
   C  22    4.3273     4.0787     3.6649     3.1067     5.5767     5.2634 
   C  23    4.9792     5.2571     3.6622     4.6678     6.1420     6.5045 
   C  24    3.9509     5.1990     3.3074     6.0353     3.7296     5.6896 
   C  25    4.7749     6.0043     3.7500     6.6694     4.7894     6.6605 
   C  26    5.1337     5.1084     4.1237     4.2606     6.3685     6.3341 

              C   7      C   8      C   9      C  10      O  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    3.8241     0.0000 
   C   9    4.1968     5.4321     0.0000 
   C  10    4.8101     4.0082     2.4975     0.0000 
   O  11    3.5252     1.2531     6.1073     5.0612     0.0000 
   C  12    4.1613     2.1627     3.7985     1.8839     3.3076     0.0000 
   C  13    5.0683     1.2509     6.2003     4.3509     2.1680     2.4999 
   C  14    5.4418     6.2970     1.2508     2.7071     7.1071     4.4080 
   C  15    4.8629     3.0624     3.5995     1.2500     4.2379     0.9395 
   C  16    5.9674     5.1656     2.8766     1.2507     6.2690     3.0040 
   C  17    3.8667     5.9914     1.2507     3.6649     6.4491     4.6841 
   C  18    4.6125     2.1654     7.3457     6.1617     1.2478     4.3281 
   C  19    5.3267     2.4970     4.8330     2.5311     3.7501     1.2509 
   C  20    5.7054     2.1639     5.9454     3.7533     3.3089     2.1649 
   C  21    6.2407     7.4956     2.1655     3.9509     8.2469     5.6516 
   C  22    6.0523     3.6481     4.6597     2.1654     4.8977     1.9213 
   C  23    6.9669     5.5300     4.1237     2.1625     6.7295     3.4368 
   C  24    4.9280     7.2407     2.1654     4.6597     7.6871     5.8695 
   C  25    6.0233     7.9101     2.5000     4.7749     8.5029     6.2809 
   C  26    7.0035     4.8881     4.8707     2.4978     6.1343     3.0241 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    6.9009     0.0000 
   C  15    3.1858     3.9509     0.0000 
   C  16    5.3463     2.4974     2.1654     0.0000 
   C  17    6.9205     2.1667     4.6597     4.1273     0.0000 
   C  18    2.5008     8.3220     5.2210     7.3306     7.6953     0.0000 
   C  19    2.1628     5.2339     1.2830     3.3038     5.8249     4.5046 
   C  20    1.2491     6.4397     2.5050     4.5478     6.8473     3.7500 
   C  21    8.1393     1.2500     5.1977     3.5994     2.5014     9.4767 
   C  22    3.3196     4.7749     1.2507     2.5000     5.7963     5.6851 
   C  23    5.4247     3.6620     2.4978     1.2471     5.3744     7.6651 
   C  24    8.1559     2.5014     5.7549     4.8737     1.2500     8.9314 
   C  25    8.7002     2.1655     5.9807     4.6597     2.1654     9.7500 
   C  26    4.5438     4.6574     2.1625     2.1634     6.0964     6.9315 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.2479     0.0000 
   C  21    6.4806     7.6893     0.0000 
   C  22    1.1810     2.2489     5.9807     0.0000 
   C  23    3.2635     4.4101     4.6574     2.1634     0.0000 
   C  24    6.9666     8.0338     2.1667     6.8239     6.0964     0.0000 
   C  25    7.2502     8.4060     1.2508     6.9029     5.7938     1.2507 
   C  26    2.4269     3.4112     5.7531     1.2471     1.2500     6.9693 

              C  25      C  26
              ----------------------
   C  25    0.0000 
   C  26    6.8218     0.0000 



ATOMIC CHARGES
   C   1    0.0572619275
   N   2   -0.3026139869
   P   3   -0.0388262391
   C   4    0.0982169393
   C   5    0.0188375283
   C   6    0.0802042158
   C   7    0.0205048643
   C   8    0.1546548811
   C   9    0.0225427765
   C  10    0.0225427765
   O  11   -0.4699627923
   C  12    0.0206080141
   C  13    0.0384086014
   C  14    0.0046612516
   C  15    0.0046612516
   C  16    0.0046612516
   C  17    0.0046612516
   C  18    0.2525407992
   C  19    0.0016952972
   C  20    0.0032117057
   C  21    0.0003700660
   C  22    0.0003700660
   C  23    0.0003700660
   C  24    0.0003700660
   C  25    0.0000237104
   C  26    0.0000237104


BOND ANGLES
   2    1    3  Nar  Car    P    125.923
   2    1    5  Nar  Car  Car    108.063
   3    1    5    P  Car  Car    126.014
   1    2    4  Car  Nar  Car    126.088
   1    2    6  Car  Nar  Car    107.892
   4    2    6  Car  Nar  Car    126.020
   1    3    9  Car    P   C3    119.982
   1    3   10  Car    P   C3    120.037
   9    3   10   C3    P   C3    119.980
   2    4    8  Nar  Car  Car    120.083
   2    4   12  Nar  Car  Car    119.899
   8    4   12  Car  Car  Car    120.018
   1    5    7  Car  Car  Car    107.882
   2    6    7  Nar  Car  Car    108.125
   5    7    6  Car  Car  Car    108.038
   4    8   11  Car  Car   O3    119.958
   4    8   13  Car  Car  Car    120.086
  11    8   13   O3  Car  Car    119.955
   3    9   14    P   C3   C3    119.980
   3    9   17    P   C3   C3    119.982
  14    9   17   C3   C3   C3    120.037
   3   10   15    P   C3   C3    119.980
   3   10   16    P   C3   C3    120.037
  15   10   16   C3   C3   C3    119.982
   8   11   18  Car   O3   C3    119.959
   4   12   19  Car  Car  Car    119.899
   8   13   20  Car  Car  Car    119.896
   9   14   21   C3   C3   C3    119.980
  10   15   22   C3   C3   C3    119.982
  10   16   23   C3   C3   C3    119.941
   9   17   24   C3   C3   C3    119.982
  12   19   20  Car  Car  Car    120.079
  13   20   19  Car  Car  Car    120.022
  14   21   25   C3   C3   C3    119.980
  15   22   26   C3   C3   C3    119.941
  16   23   26   C3   C3   C3    120.077
  17   24   25   C3   C3   C3    119.982
  21   25   24   C3   C3   C3    120.037
  22   26   23   C3   C3   C3    120.077


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