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4-Cyano-4กไ-n-heptylbiphenyl
4-Cyano-4กไ-n-heptylbiphenyl ID: B184388
CAS:41122-71-8
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:N#Cc1ccc(c2ccc(cc2)CCCCCCC)cc1	
FORMULA: C20H23N
MASS: 277.4033
EXACT MASS: 277.1830497
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.8233     0.0000 
   C   3    3.7803     3.3000     0.0000 
   C   4    2.9741     2.4750     0.8250     0.0000 
   C   5    2.4750     2.1835     1.4301     0.8269     0.0000 
   C   6    2.8596     2.1861     1.4243     0.8212     1.4292     0.0000 
   C   7    4.3642     3.7803     0.8233     1.4280     2.1829     1.6458 
   C   8    4.1250     3.7803     0.8233     1.4280     1.6500     2.1770 
   C   9    1.4280     0.8250     2.4750     1.6500     1.4301     1.4316 
   C  10    2.1888     1.4357     2.1809     1.4285     1.6553     0.8250 
   C  11    1.6542     1.4337     2.1795     1.4264     0.8208     1.6502 
   C  12    4.9500     4.5931     1.4280     2.1821     2.4750     2.8523 
   C  13    5.1499     4.5924     1.4259     2.1807     2.8559     2.4708 
   C  14    5.4008     4.9417     1.6417     2.4667     2.9660     2.9630 
   C  15    6.2197     5.7667     2.4667     3.2917     3.7721     3.7688 
   C  16    6.7512     6.2279     2.9731     3.7795     4.3642     4.1208 
   C  17    8.6074     7.9517     5.0114     5.7097     6.4380     5.7674 
   C  18    7.9517     7.3298     4.2818     5.0140     5.7118     5.1458 
   C  19    7.5597     7.0482     3.7795     4.5924     5.1510     4.9458 
   C  20    8.1226     7.5597     4.3628     5.1499     5.7728     5.4049 
   C  21    8.5672     7.8655     5.1426     5.7671     6.5410     5.7077 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.4250     0.0000 
   C   9    2.9741     2.9741     0.0000 
   C  10    2.4708     2.8564     0.8326     0.0000 
   C  11    2.8544     2.4708     0.8290     1.4375     0.0000 
   C  12    1.6466     0.8250     3.7803     3.5940     3.2958     0.0000 
   C  13    0.8250     1.6430     3.7795     3.2958     3.5907     1.4208 
   C  14    1.4229     1.4187     4.1167     3.7704     3.7680     0.8155 
   C  15    2.1756     2.1729     4.9417     4.5827     4.5808     1.4187 
   C  16    2.4750     2.8538     5.4091     4.9458     5.1470     2.1774 
   C  17    4.2818     5.1424     7.1874     6.5383     7.1361     4.5825 
   C  18    3.5929     4.3576     6.5449     5.9412     6.4362     3.7715 
   C  19    3.3000     3.5929     6.2279     5.7708     5.9441     2.8538 
   C  20    3.7795     4.2818     6.7512     6.2228     6.5423     3.5901 
   C  21    4.3581     5.3965     7.1393     6.4326     7.1827     4.9347 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    0.8192     0.0000 
   C  15    1.4208     0.8250     0.0000 
   C  16    1.6500     1.4352     0.8275     0.0000 
   C  17    3.5926     3.7801     3.2973     2.4699     0.0000 
   C  18    2.8559     2.9761     2.4741     1.6466     0.8233     0.0000 
   C  19    2.4750     2.1899     1.4352     0.8250     2.1769     1.4250 
   C  20    2.9741     2.8631     2.1865     1.4280     1.4250     0.8233 
   C  21    3.7743     4.1192     3.7716     2.9642     0.8176     1.4209 

              C  19      C  20      C  21
              ---------------------------------
   C  19    0.0000 
   C  20    0.8233     0.0000 
   C  21    2.8459     2.1721     0.0000 



ATOMIC CHARGES
   N   1   -0.1908306591
   C   2    0.1004132008
   C   3   -0.0000192958
   C   4    0.0000396584
   C   5    0.0006884485
   C   6    0.0006884485
   C   7   -0.0003225279
   C   8   -0.0003225279
   C   9    0.0684478055
   C  10    0.0102761819
   C  11    0.0102761819
   C  12   -0.0042665744
   C  13   -0.0042665744
   C  14   -0.0221875252
   C  15    0.0263531455
   C  16    0.0046770968
   C  17    0.0000000005
   C  18    0.0000001330
   C  19    0.0003447048
   C  20    0.0000106785
   C  21    0.0000000000


BOND ANGLES
   1    2    9   N1   C1  Car    120.069
   4    3    7  Car  Car  Car    120.069
   4    3    8  Car  Car  Car    120.069
   7    3    8  Car  Car  Car    119.863
   3    4    5  Car  Car  Car    119.923
   3    4    6  Car  Car  Car    119.815
   5    4    6  Car  Car  Car    120.262
   4    5   11  Car  Car  Car    119.923
   4    6   10  Car  Car  Car    120.391
   3    7   13  Car  Car  Car    119.777
   3    8   12  Car  Car  Car    120.069
   2    9   10   C1  Car  Car    120.033
   2    9   11   C1  Car  Car    120.174
  10    9   11  Car  Car  Car    119.793
   6   10    9  Car  Car  Car    119.456
   5   11    9  Car  Car  Car    120.174
   8   12   14  Car  Car  Car    119.712
   7   13   14  Car  Car  Car    119.858
  12   14   15  Car  Car   C3    119.712
  12   14   13  Car  Car  Car    120.722
  13   14   15  Car  Car   C3    119.566
  14   15   16  Car   C3   C3    120.566
  15   16   19   C3   C3   C3    120.566
  18   17   21   C3   C3   C3    119.974
  17   18   20   C3   C3   C3    119.863
  16   19   20   C3   C3   C3    120.069
  18   20   19   C3   C3   C3    119.863


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