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4-n-Butyl-4กไ-cyanobiphenyl
4-n-Butyl-4กไ-cyanobiphenyl ID: B184387
CAS:52709-83-8
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:N#Cc1ccc(c2ccc(cc2)CCCC)cc1	
FORMULA: C17H17N
MASS: 235.3236
EXACT MASS: 235.1360995
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.7504     0.0000 
   C   3    3.4329     2.9958     0.0000 
   C   4    2.7043     2.2500     0.7458     0.0000 
   C   5    2.2500     1.9845     1.2956     0.7504     0.0000 
   C   6    2.6057     1.9923     1.2885     0.7463     1.3000     0.0000 
   C   7    3.9689     3.4370     0.7525     1.2993     1.9849     1.4917 
   C   8    3.7500     3.4370     0.7525     1.2993     1.5000     1.9787 
   C   9    1.2993     0.7500     2.2458     1.5000     1.2993     1.3065 
   C  10    1.9912     1.3065     1.9727     1.2921     1.4967     0.7500 
   C  11    1.5083     1.3065     1.9727     1.2921     0.7417     1.5008 
   C  12    4.5000     4.1759     1.3029     1.9845     2.2500     2.5914 
   C  13    4.6817     4.1746     1.2988     1.9818     2.5944     2.2417 
   C  14    4.9140     4.4958     1.5000     2.2458     2.7002     2.6921 
   C  15    5.6583     5.2458     2.2500     2.9958     3.4329     3.4247 
   C  16    6.1375     5.6615     2.7064     3.4355     3.9662     3.7417 
   C  17    6.8717     6.4068     3.4388     4.1740     4.6806     4.4917 
   C  18    7.3837     6.8717     3.9688     4.6806     5.2459     4.9083 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.3000     0.0000 
   C   9    2.7043     2.7043     0.0000 
   C  10    2.2417     2.5914     0.7546     0.0000 
   C  11    2.5914     2.2417     0.7546     1.3000     0.0000 
   C  12    1.5008     0.7500     3.4370     3.2619     2.9917     0.0000 
   C  13    0.7500     1.4936     3.4355     2.9917     3.2586     1.2917 
   C  14    1.2956     1.2956     3.7458     3.4247     3.4247     0.7483 
   C  15    1.9805     1.9805     4.4958     4.1636     4.1636     1.2956 
   C  16    2.2500     2.5944     4.9171     4.4917     4.6737     1.9795 
   C  17    3.0000     3.2646     5.6610     5.2417     5.3975     2.5923 
   C  18    3.4347     3.8916     6.1366     5.6528     5.9415     3.2626 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    0.7411     0.0000 
   C  15    1.2915     0.7500     0.0000 
   C  16    1.5000     1.2988     0.7454     0.0000 
   C  17    2.2500     1.9844     1.2967     0.7500     0.0000 
   C  18    2.7033     2.5960     1.9800     1.2972     0.7504     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    0.0003447053
   C  18    0.0000108114


BOND ANGLES
   1    2    9   N1   C1  Car    119.982
   4    3    7  Car  Car  Car    120.259
   4    3    8  Car  Car  Car    120.259
   7    3    8  Car  Car  Car    119.483
   3    4    5  Car  Car  Car    119.982
   3    4    6  Car  Car  Car    119.430
   5    4    6  Car  Car  Car    120.589
   4    5   11  Car  Car  Car    119.982
   4    6   10  Car  Car  Car    119.430
   3    7   13  Car  Car  Car    119.625
   3    8   12  Car  Car  Car    120.259
   2    9   10   C1  Car  Car    120.528
   2    9   11   C1  Car  Car    120.528
  10    9   11  Car  Car  Car    118.945
   6   10    9  Car  Car  Car    120.528
   5   11    9  Car  Car  Car    120.528
   8   12   14  Car  Car  Car    119.703
   7   13   14  Car  Car  Car    120.655
  12   14   15  Car  Car   C3    119.703
  12   14   13  Car  Car  Car    120.276
  13   14   15  Car  Car   C3    120.021
  14   15   16  Car   C3   C3    120.580
  15   16   17   C3   C3   C3    120.259
  16   17   18   C3   C3   C3    119.661


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
  17   16   15   14    179.974
  18   17   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