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4'-FORMYL-BIPHENYL-3-CARBONITRILE
4'-FORMYL-BIPHENYL-3-CARBONITRILE
ID: BP-12018
Supplier:BroadPharm

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SMILES:N#Cc1cc(c2ccc(C=O)cc2)ccc1	
FORMULA: C14H9NO
MASS: 207.2274
EXACT MASS: 207.0684139
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    1.2507     0.0000 
   C   3    4.5100     3.3096     0.0000 
   C   4    5.4485     4.3292     1.2471     0.0000 
   C   5    3.3096     2.1667     1.2507     2.1625     0.0000 
   C   6    6.6150     5.4485     2.1625     1.2507     3.3054     0.0000 
   C   7    5.4485     4.5060     2.1634     1.2500     2.4978     2.1654 
   O   8    9.7658     8.7522     5.7281     4.5100     6.6150     3.7521 
   C   9    2.5014     1.2508     2.1666     3.3054     1.2507     4.3291 
   C  10    8.7522     7.8077     4.9992     3.7521     5.7281     3.3083 
   C  11    7.6049     6.6151     3.7485     2.5014     4.5060     2.1655 
   C  12    6.6150     5.7281     3.3055     2.1654     3.7484     2.5000 
   C  13    7.6049     6.4959     3.3055     2.1667     4.3292     1.2508 
   C  14    5.0027     3.7521     1.2500     2.1634     2.1654     2.4978 
   C  15    4.5087     3.3083     2.1654     3.3055     2.5000     3.7484 
   C  16    3.3083     2.1655     2.5013     3.7484     2.1654     4.5060 

              C   7      O   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    4.3333     0.0000 
   C   9    3.7484     7.8076     0.0000 
   C  10    3.3096     1.2507     6.9603     0.0000 
   C  11    2.1667     2.1666     5.7281     1.2507     0.0000 
   C  12    1.2507     3.3096     4.9991     2.1667     1.2508     0.0000 
   C  13    2.5014     2.5013     5.4485     2.1654     1.2500     2.1655 
   C  14    3.3061     6.2499     2.5013     5.7275     4.5057     4.3288 
   C  15    4.3288     7.5005     2.1654     6.9596     5.7275     5.4476 
   C  16    4.5056     8.1981     1.2500     7.5005     6.2499     5.7274 

              C  13      C  14      C  15      C  16
              --------------------------------------------
   C  13    0.0000 
   C  14    3.7485     0.0000 
   C  15    4.9992     1.2507     0.0000 
   C  16    5.7281     2.1666     1.2507     0.0000 



ATOMIC CHARGES
   N   1   -0.1908306591
   C   2    0.1004132008
   C   3    0.0006687489
   C   4    0.0000222586
   C   5    0.0102759407
   C   6    0.0001032504
   C   7    0.0001032504
   O   8   -0.2831446894
   C   9    0.0684478045
   C  10    0.2341513918
   C  11    0.0422114705
   C  12    0.0032866272
   C  13    0.0032866272
   C  14    0.0000401451
   C  15    0.0006884504
   C  16    0.0102761819


BOND ANGLES
   1    2    9   N1   C1  Car    179.974
   4    3    5  Car  Car  Car    119.941
   5    3   14  Car  Car  Car    119.982
   4    3   14  Car  Car  Car    120.077
   3    4    6  Car  Car  Car    119.941
   3    4    7  Car  Car  Car    120.077
   6    4    7  Car  Car  Car    119.982
   3    5    9  Car  Car  Car    120.035
   4    6   13  Car  Car  Car    120.037
   4    7   12  Car  Car  Car    119.982
   2    9    5   C1  Car  Car    120.037
   5    9   16  Car  Car  Car    119.982
   2    9   16   C1  Car  Car    119.980
   8   10   11   O2   C2  Car    120.035
  10   11   12   C2  Car  Car    120.037
  10   11   13   C2  Car  Car    119.982
  12   11   13  Car  Car  Car    119.980
   7   12   11  Car  Car  Car    120.037
   6   13   11  Car  Car  Car    119.980
   3   14   15  Car  Car  Car    119.982
  14   15   16  Car  Car  Car    120.035
   9   16   15  Car  Car  Car    119.982


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