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N-(2-Methoxyphenyl)-2-(di-t-butylphosphino)pyrrole
N-(2-Methoxyphenyl)-2-(di-t-butylphosphino)pyrrole
ID: BP-12239
Supplier:BroadPharm

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SMILES:c1(n(c2c(OC)cccc2)ccc1)P(C(C)(C)C)C(C)(C)C	
FORMULA: C19H28NOP
MASS: 317.4055
EXACT MASS: 317.1908512
INTERATOMIC DISTANCES

              C   1      N   2      P   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    1.2484     0.0000 
   P   3    1.6226     2.5653     0.0000 
   C   4    2.5659     1.6259     3.1593     0.0000 
   C   5    1.2528     2.0240     2.5655     3.6053     0.0000 
   C   6    2.0218     1.2497     3.6007     2.5681     2.0237     0.0000 
   C   7    2.4985     3.6468     1.2519     4.4066     2.9859     4.5099 
   C   8    2.4602     2.9310     1.2528     2.8230     3.6199     4.1467 
   C   9    2.0239     2.0235     3.6014     3.6051     1.2507     1.2509 
   C  10    3.6444     2.4974     4.4043     1.2500     4.5114     2.9863 
   O  11    3.9554     2.7071     5.0725     2.1654     4.5155     2.6268 
   C  12    2.9853     2.4987     2.8880     1.2508     4.2015     3.6475 
   C  13    3.5996     4.8075     2.4998     5.6518     3.7889     5.5501 
   C  14    2.0684     3.3164     1.7648     4.4866     2.0243     3.8709 
   C  15    3.3507     4.0679     1.7701     4.0701     4.3311     5.2303 
   C  16    1.9953     1.9335     1.7663     1.5775     3.2469     3.1827 
   C  17    3.5469     3.7013     2.5033     3.0101     4.7672     4.9509 
   C  18    3.3648     4.3248     1.7705     4.6682     4.1061     5.3669 
   C  19    4.7231     3.6649     5.2129     2.1655     5.6887     4.2368 
   C  20    5.1991     3.9509     6.3114     3.3074     5.6949     3.7297 
   C  21    4.2320     3.6621     4.0124     2.1625     5.4427     4.7223 
   C  22    4.9606     4.1237     5.0513     2.4978     6.0809     4.9622 

              C   7      C   8      C   9      C  10      O  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.1986     0.0000 
   C   9    4.1994     4.4710     0.0000 
   C  10    5.6478     4.0338     4.2003     0.0000 
   O  11    6.2610     4.9581     3.8693     1.2507     0.0000 
   C  12    4.0995     2.0854     4.5121     2.1655     3.3083     0.0000 
   C  13    1.2478     3.3480     5.0396     6.8901     7.4661     5.3258 
   C  14    1.2488     3.0010     3.2745     5.6527     6.0235     4.5267 
   C  15    1.9416     1.2489     5.3600     5.2711     6.2065     3.2437 
   C  16    3.0017     1.2505     3.7866     2.8061     3.7083     1.1410 
   C  17    3.3520     1.2505     5.4859     4.0297     5.1492     1.8642 
   C  18    1.2519     1.9399     5.2603     5.9090     6.7229     4.0252 
   C  19    6.4625     4.5775     5.4453     1.2508     2.1667     2.5000 
   C  20    7.5078     6.1296     4.9300     2.1654     1.2500     4.3309 
   C  21    5.1627     3.0039     5.6854     2.4978     3.7484     1.2470 
   C  22    6.2556     4.1624     6.0803     2.1625     3.3054     2.1633 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7682     0.0000 
   C  15    2.7435     3.1053     0.0000 
   C  16    4.2428     3.3868     2.4994     0.0000 
   C  17    4.3946     4.2451     1.7700     1.7684     0.0000 
   C  18    1.7683     2.5007     1.0020     3.1056     2.7458     0.0000 
   C  19    7.7089     6.6436     5.7410     3.4746     4.2225     6.5156 
   C  20    8.7156     7.2659     7.3774     4.8811     6.1951     7.9379 
   C  21    6.3479     5.7136     3.9613     2.3429     2.2515     4.8712 
   C  22    7.4717     6.6684     5.1875     3.2977     3.4995     6.0707 

              C  19      C  20      C  21      C  22
              --------------------------------------------
   C  19    0.0000 
   C  20    2.5014     0.0000 
   C  21    2.1633     4.5056     0.0000 
   C  22    1.2470     3.7484     1.2500     0.0000 



ATOMIC CHARGES
   C   1    0.0572409249
   N   2   -0.3026142639
   P   3   -0.0394850958
   C   4    0.0982169383
   C   5    0.0188372499
   C   6    0.0802042145
   C   7    0.0189234381
   C   8    0.0189234381
   C   9    0.0205048631
   C  10    0.1546548811
   O  11   -0.4699627923
   C  12    0.0206080141
   C  13    0.0046819644
   C  14    0.0046819644
   C  15    0.0046819644
   C  16    0.0046819644
   C  17    0.0046819644
   C  18    0.0046819644
   C  19    0.0384086014
   C  20    0.2525407992
   C  21    0.0016952972
   C  22    0.0032117057


BOND ANGLES
   2    1    3  Nar  Car    P    126.145
   2    1    5  Nar  Car  Car    108.035
   3    1    5    P  Car  Car    125.820
   1    2    4  Car  Nar  Car    125.923
   1    2    6  Car  Nar  Car    108.059
   4    2    6  Car  Nar  Car    126.019
   1    3    7  Car    P   C3    120.178
   1    3    8  Car    P   C3    117.070
   7    3    8   C3    P   C3    122.752
   2    4   10  Nar  Car  Car    119.982
   2    4   12  Nar  Car  Car    120.038
  10    4   12  Car  Car  Car    119.980
   1    5    9  Car  Car  Car    107.888
   2    6    9  Nar  Car  Car    108.029
   3    7   13    P   C3   C3    179.974
   3    7   14    P   C3   C3     89.773
   3    7   18    P   C3   C3     90.000
  13    7   14   C3   C3   C3     90.183
  13    7   18   C3   C3   C3     90.044
  14    7   18   C3   C3   C3    179.773
   3    8   15    P   C3   C3     90.073
   3    8   16    P   C3   C3     89.753
   3    8   17    P   C3   C3    179.753
  15    8   16   C3   C3   C3    179.826
  15    8   17   C3   C3   C3     90.174
  16    8   17   C3   C3   C3     90.000
   5    9    6  Car  Car  Car    107.989
   4   10   11  Car  Car   O3    119.982
   4   10   19  Car  Car  Car    119.980
  11   10   19   O3  Car  Car    120.037
  10   11   20  Car   O3   C3    119.982
   4   12   21  Car  Car  Car    119.941
  10   19   22  Car  Car  Car    119.941
  12   21   22  Car  Car  Car    120.079
  19   22   21  Car  Car  Car    120.079


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