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9,10-dimethylanthracene
9,10-dimethylanthracene ID: AN-47608
CAS:781-43-1
Supplier:AN PharmaTech Co Ltd

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SMILES:c12c(c(c3c(c1C)cccc3)C)cccc2	13076
FORMULA: C16H14
MASS: 206.2824
EXACT MASS: 206.1095504
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    1.7321     2.0000     0.0000 
   C   4    2.0000     1.7321     1.0000     0.0000 
   C   5    1.0001     1.7321     1.0000     1.7320     0.0000 
   C   6    1.7321     1.0001     1.7320     1.0000     2.0000     0.0000 
   C   7    1.0416     1.7761     2.6799     3.0416     1.7603     2.6903 
   C   8    1.7761     1.0416     3.0416     2.6799     2.6903     1.7603 
   C   9    2.6799     3.0416     1.0416     1.7761     1.7602     2.6902 
   C  10    3.0416     2.6799     1.7761     1.0416     2.6902     1.7602 
   C  11    2.6458     1.7321     2.6457     1.7320     3.0000     1.0000 
   C  12    1.7321     2.6458     1.7320     2.6457     1.0000     3.0000 
   C  13    1.8001     2.0693     3.5322     3.6767     2.7088     3.0694 
   C  14    2.0693     1.8001     3.6767     3.5322     3.0694     2.7088 
   C  15    3.5322     3.6767     1.8001     2.0693     2.7087     3.0693 
   C  16    3.6767     3.5322     2.0693     1.8001     3.0693     2.7087 
   H  17    2.3299     1.4558     3.3912     2.8620     3.1811     1.8710 
   H  18    1.4558     2.3299     2.8620     3.3912     1.8710     3.1811 
   H  19    3.3913     2.8621     2.3300     1.4559     3.1811     1.8710 
   H  20    2.8621     3.3913     1.4559     2.3300     1.8710     3.1811 
   H  21    1.5201     2.5121     2.1114     2.9083     1.1766     3.0634 
   H  22    2.2901     3.2380     2.2901     3.2380     1.6200     3.6200 
   H  23    2.1115     2.9083     1.5200     2.5121     1.1766     3.0634 
   H  24    2.9083     2.1115     2.5121     1.5200     3.0634     1.1766 
   H  25    3.2380     2.2901     3.2380     2.2901     3.6200     1.6200 
   H  26    2.5121     1.5201     2.9083     2.1114     3.0634     1.1766 
   H  27    2.6893     2.3593     4.2806     4.0814     3.6893     3.2062 
   H  28    2.3593     2.6893     4.0814     4.2806     3.2062     3.6893 
   H  29    4.2806     4.0814     2.6893     2.3593     3.6892     3.2061 
   H  30    4.0814     4.2806     2.3593     2.6893     3.2061     3.6892 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.0694     0.0000 
   C   9    3.5199     4.0831     0.0000 
   C  10    4.0831     3.5199     2.0694     0.0000 
   C  11    3.5081     2.0073     3.5081     2.0072     0.0000 
   C  12    2.0073     3.5081     2.0072     3.5081     4.0000     0.0000 
   C  13    1.0417     1.8002     4.4557     4.6914     3.6691     3.0490 
   C  14    1.8002     1.0417     4.6914     4.4557     3.0490     3.6691 
   C  15    4.4557     4.6914     1.0417     1.8002     3.6691     3.0489 
   C  16    4.6914     4.4557     1.8002     1.0417     3.0489     3.6691 
   H  17    2.6893     0.6199     4.4240     3.5670     1.7865     4.0532 
   H  18    0.6199     2.6893     3.5670     4.4240     4.0532     1.7865 
   H  19    4.4240     3.5671     2.6893     0.6199     1.7865     4.0532 
   H  20    3.5671     4.4240     0.6199     2.6893     4.0532     1.7865 
   H  21    1.4938     3.2418     2.5682     3.8566     4.0478     0.6200 
   H  22    2.3687     4.0564     2.3686     4.0564     4.6200     0.6200 
   H  23    2.5683     3.8567     1.4937     3.2417     4.0478     0.6200 
   H  24    3.8567     2.5683     3.2417     1.4937     0.6200     4.0478 
   H  25    4.0564     2.3687     4.0564     2.3686     0.6200     4.6200 
   H  26    3.2418     1.4938     3.8566     2.5682     0.6200     4.0478 
   H  27    2.3594     1.4559     5.3015     4.9658     3.4079     4.2751 
   H  28    1.4559     2.3594     4.9658     5.3015     4.2751     3.4079 
   H  29    5.3015     4.9658     2.3594     1.4559     3.4078     4.2751 
   H  30    4.9658     5.3015     1.4559     2.3594     4.2751     3.4078 

              C  13      C  14      C  15      C  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0416     0.0000 
   C  15    5.3321     5.4329     0.0000 
   C  16    5.4329     5.3321     1.0416     0.0000 
   H  17    2.3593     1.4559     4.9253     4.5619     0.0000 
   H  18    1.4559     2.3593     4.5619     4.9253     3.3092     0.0000 
   H  19    4.9253     4.5620     2.3593     1.4558     3.5056     4.8208 
   H  20    4.5620     4.9253     1.4558     2.3593     4.8208     3.5056 
   H  21    2.5248     3.2467     3.6036     4.1415     3.8261     1.1843 
   H  22    3.3933     4.1198     3.3933     4.1197     4.6200     2.0011 
   H  23    3.6037     4.1416     2.5247     3.2466     4.3573     2.3978 
   H  24    4.1416     3.6037     3.2466     2.5247     2.3978     4.3573 
   H  25    4.1198     3.3933     4.1197     3.3933     2.0011     4.6200 
   H  26    3.2467     2.5248     4.1415     3.6036     1.1843     3.8261 
   H  27    1.4558     0.6200     6.0219     5.8761     1.6658     2.8788 
   H  28    0.6200     1.4558     5.8761     6.0219     2.8788     1.6658 
   H  29    6.0219     5.8761     1.4558     0.6200     5.0222     5.5439 
   H  30    5.8761     6.0219     0.6200     1.4558     5.5439     5.0222 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    3.3092     0.0000 
   H  21    4.3573     2.3978     0.0000 
   H  22    4.6200     2.0011     0.8768     0.0000 
   H  23    3.8261     1.1843     1.2400     0.8768     0.0000 
   H  24    1.1843     3.8261     4.1878     4.6614     4.0000     0.0000 
   H  25    2.0011     4.6200     4.6614     5.2400     4.6614     0.8768 
   H  26    2.3978     4.3573     4.0000     4.6614     4.1878     1.2400 
   H  27    5.0223     5.5440     3.8329     4.7089     4.7573     3.9960 
   H  28    5.5440     5.0223     2.8333     3.6668     3.9960     4.7573 
   H  29    1.6657     2.8787     4.7572     4.7089     3.8328     2.8332 
   H  30    2.8787     1.6657     3.9959     3.6667     2.8332     3.8328 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.8768     0.0000 
   H  27    3.6668     2.8333     0.0000 
   H  28    4.7089     3.8329     1.6658     0.0000 
   H  29    3.6667     3.9959     6.4035     6.6166     0.0000 
   H  30    4.7089     4.7572     6.6166     6.4035     1.6658     0.0000 




ATOMIC CHARGES
   C   1   -0.0141290210
   C   2   -0.0141290210
   C   3   -0.0141290210
   C   4   -0.0141290210
   C   5   -0.0350282236
   C   6   -0.0350282236
   C   7   -0.0537521067
   C   8   -0.0537521067
   C   9   -0.0537521067
   C  10   -0.0537521067
   C  11   -0.0385559079
   C  12   -0.0385559079
   C  13   -0.0611578744
   C  14   -0.0611578744
   C  15   -0.0611578744
   C  16   -0.0611578744
   H  17    0.0623703466
   H  18    0.0623703466
   H  19    0.0623703466
   H  20    0.0623703466
   H  21    0.0277895481
   H  22    0.0277895481
   H  23    0.0277895481
   H  24    0.0277895481
   H  25    0.0277895481
   H  26    0.0277895481
   H  27    0.0617763992
   H  28    0.0617763992
   H  29    0.0617763992
   H  30    0.0617763992


BOND ANGLES
   2    1    5  Car  Car  Car    119.998
   2    1    7  Car  Car  Car    120.886
   5    1    7  Car  Car  Car    119.116
   1    2    6  Car  Car  Car    119.998
   1    2    8  Car  Car  Car    120.886
   6    2    8  Car  Car  Car    119.116
   4    3    5  Car  Car  Car    120.001
   4    3    9  Car  Car  Car    120.886
   5    3    9  Car  Car  Car    119.113
   3    4    6  Car  Car  Car    120.001
   3    4   10  Car  Car  Car    120.886
   6    4   10  Car  Car  Car    119.113
   1    5    3  Car  Car  Car    120.001
   1    5   12  Car  Car   C3    119.998
   3    5   12  Car  Car   C3    120.001
   2    6    4  Car  Car  Car    120.001
   2    6   11  Car  Car   C3    119.998
   4    6   11  Car  Car   C3    120.001
   1    7   13  Car  Car  Car    119.554
   1    7   18  Car  Car   HC    120.221
  13    7   18  Car  Car   HC    120.225
   2    8   14  Car  Car  Car    119.554
   2    8   17  Car  Car   HC    120.221
  14    8   17  Car  Car   HC    120.225
   3    9   15  Car  Car  Car    119.554
   3    9   20  Car  Car   HC    120.230
  15    9   20  Car  Car   HC    120.216
   4   10   16  Car  Car  Car    119.554
   4   10   19  Car  Car   HC    120.230
  16   10   19  Car  Car   HC    120.216
   6   11   24  Car   C3   HC     90.000
   6   11   25  Car   C3   HC    179.974
   6   11   26  Car   C3   HC     90.000
  24   11   25   HC   C3   HC     90.000
  24   11   26   HC   C3   HC    179.974
  25   11   26   HC   C3   HC     90.000
   5   12   21  Car   C3   HC     90.000
   5   12   22  Car   C3   HC    179.974
   5   12   23  Car   C3   HC     90.000
  21   12   22   HC   C3   HC     90.000
  21   12   23   HC   C3   HC    179.974
  22   12   23   HC   C3   HC     90.000
   7   13   14  Car  Car  Car    119.560
   7   13   28  Car  Car   HC    120.215
  14   13   28  Car  Car   HC    120.225
   8   14   13  Car  Car  Car    119.560
   8   14   27  Car  Car   HC    120.215
  13   14   27  Car  Car   HC    120.225
   9   15   16  Car  Car  Car    119.560
   9   15   30  Car  Car   HC    120.215
  16   15   30  Car  Car   HC    120.225
  10   16   15  Car  Car  Car    119.560
  10   16   29  Car  Car   HC    120.215
  15   16   29  Car  Car   HC    120.225


TORSION ANGLES
   5    1    2    6      0.026
   5    1    2    8    179.974
   7    1    2    6    179.974
   7    1    2    8      0.026
   2    1    5    3      0.026
   2    1    5   12    179.974
   7    1    5    3    179.974
   7    1    5   12      0.026
   2    1    7   13      0.026
   2    1    7   18    179.974
   5    1    7   13    179.974
   5    1    7   18      0.026
   1    2    6    4      0.026
   1    2    6   11    179.974
   8    2    6    4    179.974
   8    2    6   11      0.026
   1    2    8   14      0.026
   1    2    8   17    179.974
   6    2    8   14    179.974
   6    2    8   17      0.026
   5    3    4    6      0.026
   5    3    4   10    179.974
   9    3    4    6    179.974
   9    3    4   10      0.026
   4    3    5    1      0.026
   4    3    5   12    179.974
   9    3    5    1    179.974
   9    3    5   12      0.026
   4    3    9   15      0.026
   4    3    9   20    179.974
   5    3    9   15    179.974
   5    3    9   20      0.026
   3    4    6    2      0.026
   3    4    6   11    179.974
  10    4    6    2    179.974
  10    4    6   11      0.026
   3    4   10   16      0.026
   3    4   10   19    179.974
   6    4   10   16    179.974
   6    4   10   19      0.026
   1    5   12   21      0.026
   1    5   12   22    180.000
   1    5   12   23    179.974
   3    5   12   21    179.974
   3    5   12   22    180.000
   3    5   12   23      0.026
   2    6   11   24    179.974
   2    6   11   25    180.000
   2    6   11   26      0.026
   4    6   11   24      0.026
   4    6   11   25    180.000
   4    6   11   26    179.974
   1    7   13   14      0.026
   1    7   13   28    179.974
  18    7   13   14    179.974
  18    7   13   28      0.026
   2    8   14   13      0.026
   2    8   14   27    179.974
  17    8   14   13    179.974
  17    8   14   27      0.026
   3    9   15   16      0.026
   3    9   15   30    179.974
  20    9   15   16    179.974
  20    9   15   30      0.026
   4   10   16   15      0.026
   4   10   16   29    179.974
  19   10   16   15    179.974
  19   10   16   29      0.026
   7   13   14    8      0.026
   7   13   14   27    179.974
  28   13   14    8    179.974
  28   13   14   27      0.026
   9   15   16   10      0.026
   9   15   16   29    179.974
  30   15   16   10    179.974
  30   15   16   29      0.026