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4-Cyano-4กไ-n-pentylbiphenyl
4-Cyano-4กไ-n-pentylbiphenyl ID: B184386
CAS:40817-08-1
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:N#Cc1ccc(c2ccc(cc2)CCCCC)cc1	
FORMULA: C18H19N
MASS: 249.3502
EXACT MASS: 249.1517496
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    8.1226     7.5597     4.3628     5.1499     5.7728     5.4049 
   C  18    7.5597     7.0482     3.7795     4.5924     5.1510     4.9458 
   C  19    8.9213     8.3714     5.1499     5.9472     6.5463     6.2237 

              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    3.7795     4.2818     6.7512     6.2228     6.5423     3.5901 
   C  18    3.3000     3.5929     6.2279     5.7708     5.9441     2.8538 
   C  19    4.5924     5.0140     7.5597     7.0432     7.3270     4.2818 

              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    2.9741     2.8631     2.1865     1.4280     0.0000 
   C  18    2.4750     2.1899     1.4352     0.8250     0.8233     0.0000 
   C  19    3.7803     3.6021     2.8631     2.1821     0.8250     1.4280 

              C  19
              -----------
   C  19    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    0.0000106785
   C  18    0.0003447048
   C  19    0.0000001335


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   18   C3   C3   C3    120.566
  18   17   19   C3   C3   C3    120.069
  16   18   17   C3   C3   C3    120.069


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
  18   16   15   14    179.974
  19   17   18   16    179.974
  17   18   16   15    179.974
  10    6    4    3    179.974
  10    6    4    5      0.026
   7   13   14   12      0.026
   7   13   14   15    179.974