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4,4',4"-methylidenetrisbenzonitrile
4,4',4 ID: B184434
CAS:113402-31-6
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:N#Cc1ccc(C(c2ccc(C#N)cc2)c2ccc(C#N)cc2)cc1	
FORMULA: C22H13N3
MASS: 319.3587
EXACT MASS: 319.1109474
INTERATOMIC DISTANCES

              N   1      N   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   N   2    5.9021     0.0000 
   N   3    5.8875     5.8950     0.0000 
   C   4    0.7354     5.8101     5.1988     0.0000 
   C   5    5.7955     5.1955     0.7468     5.1480     0.0000 
   C   6    5.2018     0.7458     5.7954     5.1500     5.1375     0.0000 
   C   7    3.4020     3.4086     3.3997     2.9750     2.9666     2.9701 
   C   8    2.6811     3.9314     3.7071     2.2375     3.3968     3.3999 
   C   9    3.9293     3.7113     2.6785     3.4101     2.2270     3.3957 
   C  10    3.7167     2.6786     3.9282     3.4117     3.3997     2.2233 
   C  11    2.2292     3.8621     4.4539     1.9713     4.1328     3.2351 
   C  12    2.5681     4.6384     3.4031     1.9686     3.2376     4.1296 
   C  13    4.4542     2.2383     3.8500     4.1369     3.2261     1.9693 
   C  14    3.4035     2.5799     4.6314     3.2400     4.1274     1.9673 
   C  15    3.8524     4.4545     2.2305     3.2384     1.9673     4.1274 
   C  16    4.6331     3.4024     2.5750     4.1369     1.9653     3.2301 
   C  17    4.6365     1.2956     5.1375     4.5181     4.5073     0.7468 
   C  18    5.1387     4.6375     1.2875     4.5181     0.7432     4.5114 
   C  19    1.2859     5.1485     4.6324     0.7500     4.5134     4.5157 
   C  20    1.9592     5.1988     3.9284     1.2894     3.8586     4.6325 
   C  21    4.8722     1.4915     4.5114     4.6434     3.8500     1.2875 
   C  22    4.5110     4.8702     1.4859     3.8601     1.2879     4.6324 
   C  23    1.4875     4.5199     4.8670     1.2935     4.6354     3.8565 
   C  24    5.1941     3.9216     1.9735     4.6411     1.2917     3.8458 
   C  25    3.9294     1.9727     5.1908     3.8601     4.6284     1.2900 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.7375     0.0000 
   C   9    0.7396     1.2822     0.0000 
   C  10    0.7468     1.2864     1.2833     0.0000 
   C  11    1.2864     0.7468     1.9646     1.4875     0.0000 
   C  12    1.2822     0.7396     1.4875     1.9646     1.2833     0.0000 
   C  13    1.2822     1.9568     1.4729     0.7375     2.2250     2.5644 
   C  14    1.2833     1.4801     1.9571     0.7396     1.2822     2.2197 
   C  15    1.2792     1.4766     0.7432     1.9612     2.2233     1.2843 
   C  16    1.2822     1.9568     0.7375     1.4801     2.5686     2.2250 
   C  17    2.2233     2.6699     2.6665     1.4766     2.5665     3.3937 
   C  18    2.2233     2.6699     1.4838     2.6745     3.3999     2.5707 
   C  19    2.2250     1.4875     2.6770     2.6790     1.2864     1.2822 
   C  20    1.9607     1.2859     2.2292     2.5722     1.4822     0.7417 
   C  21    1.9646     2.5686     2.2197     1.2822     2.6770     3.2326 
   C  22    1.9604     2.2213     1.2875     2.5708     2.9680     1.9641 
   C  23    1.9634     1.2900     2.5722     2.2292     0.7417     1.4822 
   C  24    1.9592     2.5644     1.2822     2.2197     3.2326     2.6770 
   C  25    1.9604     2.2213     2.5625     1.2792     1.9587     2.9608 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.2864     0.0000 
   C  15    2.2162     2.5625     0.0000 
   C  16    1.2750     2.2197     1.2843     0.0000 
   C  17    1.2875     1.2843     3.3918     2.5625     0.0000 
   C  18    2.5625     3.3957     1.2864     1.2875     3.8500     0.0000 
   C  19    3.3978     2.5686     2.5665     3.3978     3.8529     3.8529 
   C  20    3.2291     2.6697     1.9621     2.9667     3.9202     3.2340 
   C  21    0.7468     1.4875     2.9629     1.9571     0.7432     3.2301 
   C  22    2.6677     3.2297     0.7447     1.4859     3.9208     0.7417 
   C  23    2.9667     1.9607     2.6728     3.2324     3.2307     3.9256 
   C  24    1.9489     2.9593     1.4875     0.7396     3.2219     0.7504 
   C  25    1.4859     0.7411     3.2256     2.6677     0.7417     3.9208 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    0.7375     0.0000 
   C  21    3.9280     3.8544     0.0000 
   C  22    3.2317     2.5707     3.3971     0.0000 
   C  23    0.7447     1.2833     3.4020     3.3999     0.0000 
   C  24    3.9253     3.4020     2.5583     1.2921     3.8544     0.0000 
   C  25    3.2317     3.3937     1.2879     3.8500     2.5665     3.3893 

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



ATOMIC CHARGES
   N   1   -0.1908306601
   N   2   -0.1908306601
   N   3   -0.1908306601
   C   4    0.1004129504
   C   5    0.1004129504
   C   6    0.1004129504
   C   7    0.0666600862
   C   8   -0.0142875397
   C   9   -0.0142875397
   C  10   -0.0142875397
   C  11   -0.0029455220
   C  12   -0.0029455220
   C  13   -0.0029455220
   C  14   -0.0029455220
   C  15   -0.0029455220
   C  16   -0.0029455220
   C  17    0.0684284938
   C  18    0.0684284938
   C  19    0.0684284938
   C  20    0.0099738855
   C  21    0.0099738855
   C  22    0.0099738855
   C  23    0.0099738855
   C  24    0.0099738855
   C  25    0.0099738855


BOND ANGLES
   1    4   19   N1   C1  Car    119.908
   3    5   18   N1   C1  Car    119.556
   2    6   17   N1   C1  Car    120.465
   8    7    9  Car   C3  Car    120.466
   8    7   10  Car   C3  Car    120.143
   9    7   10  Car   C3  Car    119.392
   7    8   11   C3  Car  Car    120.143
   7    8   12   C3  Car  Car    120.466
  11    8   12  Car  Car  Car    119.392
   7    9   15   C3  Car  Car    119.233
   7    9   16   C3  Car  Car    120.466
  15    9   16  Car  Car  Car    120.301
   7   10   13   C3  Car  Car    119.498
   7   10   14   C3  Car  Car    119.392
  13   10   14  Car  Car  Car    121.110
   8   11   23  Car  Car  Car    120.143
   8   12   20  Car  Car  Car    120.466
  10   13   21  Car  Car  Car    119.498
  10   14   25  Car  Car  Car    119.513
   9   15   22  Car  Car  Car    119.835
   9   16   24  Car  Car  Car    120.466
   6   17   25   C1  Car  Car    120.143
   6   17   21   C1  Car  Car    119.556
  21   17   25  Car  Car  Car    120.301
   5   18   24   C1  Car  Car    119.717
   5   18   22   C1  Car  Car    120.301
  22   18   24  Car  Car  Car    119.982
   4   19   20   C1  Car  Car    120.184
   4   19   23   C1  Car  Car    119.863
  20   19   23  Car  Car  Car    119.952
  12   20   19  Car  Car  Car    120.184
  13   21   17  Car  Car  Car    119.556
  15   22   18  Car  Car  Car    119.863
  11   23   19  Car  Car  Car    119.863
  16   24   18  Car  Car  Car    119.553
  14   25   17  Car  Car  Car    120.021


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