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1-Methylpyrene
1-Methylpyrene ID: API-45625
CAS:2381-21-7
Supplier:APIchem

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SMILES:c12c3c4ccc1c(ccc2ccc3ccc4)C	ChemMol.com
FORMULA: C17H12
MASS: 216.2772
EXACT MASS: 216.0939004
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.0000     0.0000 
   C   3    1.0000     1.7320     0.0000 
   C   4    1.0416     1.7761     1.7602     0.0000 
   C   5    1.7320     1.0000     2.0000     2.6902     0.0000 
   C   6    1.7761     1.0416     2.6902     2.0694     1.7602     0.0000 
   C   7    1.7255     2.6383     0.9917     2.0044     2.9917     3.5016 
   C   8    1.7321     2.0000     1.0001     2.6799     1.7321     3.0416 
   C   9    2.0000     1.7321     1.7321     3.0416     1.0001     2.6799 
   C  10    1.8001     2.0693     2.7087     1.0417     3.0693     1.8002 
   C  11    2.0693     1.8001     3.0693     1.8002     2.7087     1.0417 
   C  12    1.7494     2.6668     2.0044     0.9916     3.4814     3.0605 
   C  13    1.9992     2.9991     1.7237     1.7236     3.6011     3.6489 
   C  14    2.6383     1.7255     2.9917     3.5016     0.9917     2.0044 
   C  15    2.6668     1.7494     3.4814     3.0605     2.0044     0.9916 
   C  16    2.9991     1.9992     3.6011     3.6489     1.7237     1.7236 
   C  17    2.6379     3.4539     1.7218     3.0043     3.5925     4.3945 
   H  18    2.2901     2.6200     1.4158     3.1709     2.2901     3.6615 
   H  19    2.6200     2.2901     2.2901     3.6615     1.4158     3.1709 
   H  20    2.3593     2.6893     3.2061     1.4559     3.6892     2.3594 
   H  21    2.6893     2.3593     3.6892     2.3594     3.2061     1.4559 
   H  22    2.3119     3.1702     2.6244     1.4058     4.0371     3.4225 
   H  23    2.6191     3.6191     2.2789     2.2789     4.2035     4.2547 
   H  24    3.1314     2.2825     3.3417     4.0493     1.4058     2.6243 
   H  25    3.1702     2.3119     4.0371     3.4225     2.6244     1.4058 
   H  26    3.6191     2.6191     4.2035     4.2547     2.2789     2.2789 
   H  27    2.9019     3.8039     2.1019     3.0601     4.0640     4.6778 
   H  28    3.2297     4.0017     2.2798     3.6242     4.0451     4.9687 
   H  29    2.5030     3.1870     1.5101     3.0751     3.1725     4.1846 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7243     0.0000 
   C   9    2.6375     1.0000     0.0000 
   C  10    3.0460     3.5322     3.6767     0.0000 
   C  11    3.6643     3.6767     3.5322     1.0416     0.0000 
   C  12    1.7237     3.0044     3.6163     1.7763     2.7157     0.0000 
   C  13    0.9917     2.6352     3.4558     2.6849     3.5235     0.9916 
   C  14    3.9834     2.6375     1.7243     3.6643     3.0460     4.3714 
   C  15    4.3714     3.6163     3.0044     2.7157     1.7763     4.0512 
   C  16    4.5709     3.4558     2.6352     3.5235     2.6849     4.6078 
   C  17    1.0000     1.9853     2.9853     4.0459     4.6419     2.6335 
   H  18    1.8334     0.6200     1.4158     4.0793     4.2811     3.3532 
   H  19    3.1328     1.4158     0.6200     4.2811     4.0793     4.2198 
   H  20    3.4062     4.0814     4.2806     0.6200     1.4558     1.9005 
   H  21    4.2705     4.2806     4.0814     1.4558     0.6200     3.2187 
   H  22    2.2790     3.6243     4.2239     1.8788     2.9036     0.6201 
   H  23    1.4057     3.1249     4.0004     3.1765     4.0728     1.4058 
   H  24    4.3232     2.8166     1.8269     4.2691     3.6659     4.8796 
   H  25    4.8926     4.2239     3.6243     2.9036     1.8788     4.4099 
   H  26    5.1792     4.0004     3.1249     4.0728     3.1765     5.2199 
   H  27    1.1766     2.5424     3.5373     4.0875     4.7967     2.4957 
   H  28    1.6200     2.3550     3.3360     4.6659     5.2522     3.2245 
   H  29    1.1766     1.4791     2.4658     4.0988     4.5666     2.9002 

              C  13      C  14      C  15      C  16      C  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    4.5709     0.0000 
   C  15    4.6078     1.7237     0.0000 
   C  16    4.9982     0.9917     0.9916     0.0000 
   C  17    1.7219     4.5607     5.2031     5.2734     0.0000 
   H  18    2.8165     3.1328     4.2198     4.0037     1.7577     0.0000 
   H  19    4.0037     1.8334     3.3532     2.8165     3.3380     1.6200 
   H  20    2.8815     4.2705     3.2187     4.0779     4.3951     4.6048 
   H  21    4.0779     3.4062     1.9005     2.8815     5.2533     4.8890 
   H  22    1.4057     4.8926     4.4099     5.0492     3.1227     3.9644 
   H  23    0.6200     5.1792     5.2199     5.6181     1.8232     3.2180 
   H  24    4.9945     0.6200     2.2789     1.4058     4.7944     3.2252 
   H  25    5.0492     2.2790     0.6201     1.4057     5.7567     4.8311 
   H  26    5.6181     1.4057     1.4058     0.6200     5.8592     4.5234 
   H  27    1.5101     5.0478     5.5439     5.7022     0.6200     2.3678 
   H  28    2.2798     4.9862     5.7458     5.7533     0.6200     1.9813 
   H  29    2.1019     4.1096     4.9172     4.8859     0.6200     1.1584 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    4.8890     0.0000 
   H  21    4.6048     1.6658     0.0000 
   H  22    4.8311     1.7938     3.3250     0.0000 
   H  23    4.5234     3.2880     4.6046     1.6051     0.0000 
   H  24    1.7196     4.8790     4.0187     5.4228     5.5895     0.0000 
   H  25    3.9644     3.3250     1.7938     4.7054     5.6506     2.7899 
   H  26    3.2180     4.6046     3.2880     5.6506     6.2380     1.6050 
   H  27    3.9250     4.3579     5.3914     2.8930     1.4067     5.3223 
   H  28    3.6013     5.0105     5.8655     3.6853     2.2725     5.1628 
   H  29    2.7654     4.5180     5.1861     3.4499     2.3319     4.2913 

              H  25      H  26      H  27      H  28      H  29
              -------------------------------------------------------
   H  25    0.0000 
   H  26    1.6051     0.0000 
   H  27    6.0690     6.3018     0.0000 
   H  28    6.3127     6.3236     0.8768     0.0000 
   H  29    5.4970     5.4514     1.2400     0.8768     0.0000 



ATOMIC CHARGES
   C   1   -0.0022217243
   C   2   -0.0024640772
   C   3   -0.0137937614
   C   4   -0.0166870105
   C   5   -0.0167032906
   C   6   -0.0167033949
   C   7   -0.0426894485
   C   8   -0.0531682395
   C   9   -0.0534111431
   C  10   -0.0534191746
   C  11   -0.0534193848
   C  12   -0.0537274085
   C  13   -0.0576873129
   C  14   -0.0539755747
   C  15   -0.0539755751
   C  16   -0.0606096121
   C  17   -0.0391322656
   H  18    0.0623884351
   H  19    0.0623802217
   H  20    0.0623801193
   H  21    0.0623801184
   H  22    0.0623705736
   H  23    0.0620559748
   H  24    0.0623623688
   H  25    0.0623623688
   H  26    0.0617940091
   H  27    0.0277714029
   H  28    0.0277714029
   H  29    0.0277714029


BOND ANGLES
   2    1    3  Car  Car  Car    120.001
   2    1    4  Car  Car  Car    120.886
   3    1    4  Car  Car  Car    119.113
   1    2    5  Car  Car  Car    120.001
   1    2    6  Car  Car  Car    120.886
   5    2    6  Car  Car  Car    119.113
   1    3    7  Car  Car  Car    120.076
   1    3    8  Car  Car  Car    120.001
   7    3    8  Car  Car  Car    119.923
   1    4   10  Car  Car  Car    119.554
   1    4   12  Car  Car  Car    118.702
  10    4   12  Car  Car  Car    121.745
   2    5    9  Car  Car  Car    120.001
   2    5   14  Car  Car  Car    120.076
   9    5   14  Car  Car  Car    119.923
   2    6   11  Car  Car  Car    119.554
   2    6   15  Car  Car  Car    118.702
  11    6   15  Car  Car  Car    121.745
   3    7   13  Car  Car  Car    120.697
   3    7   17  Car  Car   C3    119.652
  13    7   17  Car  Car   C3    119.650
   3    8    9  Car  Car  Car    119.998
   3    8   18  Car  Car   HC    120.000
   9    8   18  Car  Car   HC    120.002
   5    9    8  Car  Car  Car    119.998
   5    9   19  Car  Car   HC    120.000
   8    9   19  Car  Car   HC    120.002
   4   10   11  Car  Car  Car    119.560
   4   10   20  Car  Car   HC    120.215
  11   10   20  Car  Car   HC    120.225
   6   11   10  Car  Car  Car    119.560
   6   11   21  Car  Car   HC    120.215
  10   11   21  Car  Car   HC    120.225
   4   12   13  Car  Car  Car    120.706
   4   12   22  Car  Car   HC    119.652
  13   12   22  Car  Car   HC    119.642
   7   13   12  Car  Car  Car    120.706
   7   13   23  Car  Car   HC    119.636
  12   13   23  Car  Car   HC    119.658
   5   14   16  Car  Car  Car    120.697
   5   14   24  Car  Car   HC    119.650
  16   14   24  Car  Car   HC    119.652
   6   15   16  Car  Car  Car    120.706
   6   15   25  Car  Car   HC    119.652
  16   15   25  Car  Car   HC    119.642
  14   16   15  Car  Car  Car    120.706
  14   16   26  Car  Car   HC    119.636
  15   16   26  Car  Car   HC    119.658
   7   17   27  Car   C3   HC     90.002
   7   17   28  Car   C3   HC    179.974
   7   17   29  Car   C3   HC     89.998
  27   17   28   HC   C3   HC     90.000
  27   17   29   HC   C3   HC    179.974
  28   17   29   HC   C3   HC     90.000


TORSION ANGLES
   3    1    2    5      0.026
   3    1    2    6    179.974
   4    1    2    5    179.974
   4    1    2    6      0.026
   2    1    3    7    179.974
   2    1    3    8      0.026
   4    1    3    7      0.026
   4    1    3    8    179.974
   2    1    4   10      0.026
   2    1    4   12    179.974
   3    1    4   10    179.974
   3    1    4   12      0.026
   1    2    5    9      0.026
   1    2    5   14    179.974
   6    2    5    9    179.974
   6    2    5   14      0.026
   1    2    6   11      0.026
   1    2    6   15    179.974
   5    2    6   11    179.974
   5    2    6   15      0.026
   1    3    7   13      0.026
   1    3    7   17    179.974
   8    3    7   13    179.974
   8    3    7   17      0.026
   1    3    8    9      0.026
   1    3    8   18    179.974
   7    3    8    9    179.974
   7    3    8   18      0.026
   1    4   10   11      0.026
   1    4   10   20    179.974
  12    4   10   11    179.974
  12    4   10   20      0.026
   1    4   12   13      0.026
   1    4   12   22    179.974
  10    4   12   13    179.974
  10    4   12   22      0.026
   2    5    9    8      0.026
   2    5    9   19    179.974
  14    5    9    8    179.974
  14    5    9   19      0.026
   2    5   14   16      0.026
   2    5   14   24    179.974
   9    5   14   16    179.974
   9    5   14   24      0.026
   2    6   11   10      0.026
   2    6   11   21    179.974
  15    6   11   10    179.974
  15    6   11   21      0.026
   2    6   15   16      0.026
   2    6   15   25    179.974
  11    6   15   16    179.974
  11    6   15   25      0.026
   3    7   13   12      0.026
   3    7   13   23    179.974
  17    7   13   12    179.974
  17    7   13   23      0.026
   3    7   17   27    179.974
   3    7   17   28      0.026
   3    7   17   29      0.026
  13    7   17   27      0.026
  13    7   17   28    179.974
  13    7   17   29    179.974
   3    8    9    5      0.026
   3    8    9   19    179.974
  18    8    9    5    179.974
  18    8    9   19      0.026
   4   10   11    6      0.026
   4   10   11   21    179.974
  20   10   11    6    179.974
  20   10   11   21      0.026
   4   12   13    7      0.026
   4   12   13   23    179.974
  22   12   13    7    179.974
  22   12   13   23      0.026
   5   14   16   15      0.026
   5   14   16   26    179.974
  24   14   16   15    179.974
  24   14   16   26      0.026
   6   15   16   14      0.026
   6   15   16   26    179.974
  25   15   16   14    179.974
  25   15   16   26      0.026