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pyren-1-ylboronic acid
pyren-1-ylboronic acid ID: AN-11417
CAS:164461-18-1
Supplier:AN PharmaTech Co Ltd

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SMILES:OB(O)c1c2c3c4c(cc2)cccc4ccc3cc1	5084102
FORMULA: C16H11BO2
MASS: 246.0683
EXACT MASS: 246.0852100
INTERATOMIC DISTANCES

              O   1      O   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7321     0.0000 
   C   3    3.4576     2.9906     0.0000 
   C   4    4.3504     3.5918     1.0000     0.0000 
   C   5    2.6360     1.9906     1.0000     1.7320     0.0000 
   C   6    3.6008     3.6186     1.0416     1.7761     1.7602     0.0000 
   C   7    4.5705     3.4465     1.7320     1.0000     2.0000     2.6902 
   C   8    5.2336     4.6134     1.7760     1.0416     2.6901     2.0693 
   C   9    1.7321     1.7320     1.7255     2.6383     0.9917     2.0044 
   C  10    2.9853     1.7144     1.7321     2.0000     1.0001     2.6799 
   C  11    3.9853     2.6262     2.0000     1.7321     1.7321     3.0416 
   C  12    4.6207     4.6346     1.8001     2.0694     2.7087     1.0416 
   C  13    5.3490     5.0599     2.0693     1.8001     3.0693     1.8002 
   C  14    2.9821     3.4557     1.7495     2.6668     2.0044     0.9917 
   C  15    5.5468     4.3319     2.6383     1.7255     2.9917     3.5016 
   C  16    6.0937     5.2892     2.6668     1.7494     3.4814     3.0605 
   C  17    1.9906     2.6360     1.9993     2.9992     1.7238     1.7237 
   C  18    6.2292     5.1701     2.9991     1.9992     3.6011     3.6489 
   B  19    1.0000     1.0000     2.6379     3.4539     1.7218     3.0043 
   H  20    2.7262     1.2147     2.2901     2.6200     1.4158     3.1709 
   H  21    4.3272     2.8084     2.6200     2.2901     2.2901     3.6615 
   H  22    4.8665     5.0663     2.3593     2.6893     3.2061     1.4559 
   H  23    5.9409     5.6798     2.6893     2.3593     3.6892     2.3594 
   H  24    3.3261     3.9997     2.3119     3.1702     2.6244     1.4058 
   H  25    5.7929     4.4398     3.1314     2.2825     3.3417     4.0493 
   H  26    6.6228     5.8839     3.1701     2.3118     4.0370     3.4224 
   H  27    1.7556     2.8133     2.6192     3.6192     2.2790     2.2789 
   H  28    6.8238     5.7099     3.6191     2.6191     4.2035     4.2546 
   H  29    0.6200     1.8397     4.0059     4.8611     3.1306     4.2066 
   H  30    1.8397     0.6200     3.6105     4.1959     2.6106     4.2218 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7602     0.0000 
   C   9    2.9917     3.5015     0.0000 
   C  10    1.7321     3.0415     1.7243     0.0000 
   C  11    1.0001     2.6799     2.6375     1.0000     0.0000 
   C  12    3.0693     1.8002     3.0459     3.5322     3.6767     0.0000 
   C  13    2.7087     1.0416     3.6643     3.6767     3.5322     1.0417 
   C  14    3.4814     3.0605     1.7237     3.0044     3.6163     1.7763 
   C  15    0.9917     2.0045     3.9834     2.6375     1.7243     3.6644 
   C  16    2.0044     0.9917     4.3714     3.6163     3.0044     2.7158 
   C  17    3.6011     3.6489     0.9918     2.6353     3.4559     2.6849 
   C  18    1.7237     1.7237     4.5709     3.4558     2.6352     3.5235 
   B  19    3.5925     4.3945     1.0000     1.9853     2.9853     4.0459 
   H  20    2.2901     3.6615     1.8334     0.6200     1.4158     4.0793 
   H  21    1.4158     3.1709     3.1328     1.4158     0.6200     4.2811 
   H  22    3.6892     2.3593     3.4062     4.0814     4.2806     0.6199 
   H  23    3.2061     1.4558     4.2705     4.2806     4.0814     1.4559 
   H  24    4.0371     3.4224     2.2790     3.6243     4.2239     1.8787 
   H  25    1.4058     2.6244     4.3232     2.8166     1.8269     4.2692 
   H  26    2.6243     1.4058     4.8925     4.2238     3.6243     2.9036 
   H  27    4.2036     4.2546     1.4059     3.1250     4.0005     3.1765 
   H  28    2.2789     2.2789     5.1793     4.0004     3.1249     4.0729 
   H  29    4.9966     5.7780     2.2901     3.3372     4.3266     5.2318 
   H  30    3.9943     5.2230     2.2900     2.2724     3.1199     5.2441 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.7158     0.0000 
   C  15    3.0460     4.3715     0.0000 
   C  16    1.7763     4.0513     1.7237     0.0000 
   C  17    3.5235     0.9916     4.5710     4.6079     0.0000 
   C  18    2.6849     4.6079     0.9917     0.9916     4.9983     0.0000 
   B  19    4.6419     2.6335     4.5607     5.2031     1.7219     5.2734 
   H  20    4.2811     3.3532     3.1328     4.2198     2.8166     4.0037 
   H  21    4.0793     4.2199     1.8334     3.3532     4.0038     2.8165 
   H  22    1.4558     1.9005     4.2705     3.2187     2.8815     4.0779 
   H  23    0.6200     3.2188     3.4062     1.9005     4.0779     2.8815 
   H  24    2.9036     0.6200     4.8926     4.4099     1.4058     5.0492 
   H  25    3.6659     4.8797     0.6200     2.2789     4.9946     1.4058 
   H  26    1.8787     4.4099     2.2790     0.6200     5.0492     1.4058 
   H  27    4.0729     1.4057     5.1794     5.2200     0.6200     5.6182 
   H  28    3.1765     5.2200     1.4058     1.4057     5.6182     0.6200 
   H  29    5.9389     3.6021     5.9539     6.6101     2.6106     6.6869 
   H  30    5.6799     4.0030     4.8423     5.8768     3.1306     5.7133 

              B  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   B  19    0.0000 
   H  20    1.7577     0.0000 
   H  21    3.3380     1.6200     0.0000 
   H  22    4.3951     4.6048     4.8890     0.0000 
   H  23    5.2533     4.8890     4.6048     1.6658     0.0000 
   H  24    3.1227     3.9644     4.8311     1.7938     3.3250     0.0000 
   H  25    4.7944     3.2252     1.7196     4.8790     4.0187     5.4228 
   H  26    5.7567     4.8310     3.9643     3.3249     1.7937     4.7053 
   H  27    1.8233     3.2182     4.5236     3.2880     4.6046     1.6051 
   H  28    5.8593     4.5235     3.2181     4.6045     3.2879     5.6505 
   H  29    1.4158     2.9813     4.6013     5.4854     6.5361     3.9386 
   H  30    1.4158     1.7121     3.2147     5.6635     6.2998     4.5219 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    2.7899     0.0000 
   H  27    5.5896     5.6505     0.0000 
   H  28    1.6051     1.6051     6.2381     0.0000 
   H  29    6.1518     7.1548     2.3542     7.2693     0.0000 
   H  30    4.8990     6.4768     3.2210     6.2355     1.7321     0.0000 




ATOMIC CHARGES
   O   1    0.0000000000
   O   2    0.0000000000
   C   3    0.0000000000
   C   4    0.0000000000
   C   5    0.0000000000
   C   6    0.0000000000
   C   7    0.0000000000
   C   8    0.0000000000
   C   9    0.0000000000
   C  10    0.0000000000
   C  11    0.0000000000
   C  12    0.0000000000
   C  13    0.0000000000
   C  14    0.0000000000
   C  15    0.0000000000
   C  16    0.0000000000
   C  17    0.0000000000
   C  18    0.0000000000
   B  19    0.0000000000
   H  20    0.0000000000
   H  21    0.0000000000
   H  22    0.0000000000
   H  23    0.0000000000
   H  24    0.0000000000
   H  25    0.0000000000
   H  26    0.0000000000
   H  27    0.0000000000
   H  28    0.0000000000
   H  29    0.0000000000
   H  30    0.0000000000


BOND ANGLES
  19    1   29   B2   O3   HO    119.999
  19    2   30   B2   O3   HO    120.000
   4    3    5  Car  Car  Car    120.001
   4    3    6  Car  Car  Car    120.886
   5    3    6  Car  Car  Car    119.113
   3    4    7  Car  Car  Car    120.001
   3    4    8  Car  Car  Car    120.882
   7    4    8  Car  Car  Car    119.118
   3    5    9  Car  Car  Car    120.076
   3    5   10  Car  Car  Car    120.001
   9    5   10  Car  Car  Car    119.923
   3    6   12  Car  Car  Car    119.558
   3    6   14  Car  Car  Car    118.702
  12    6   14  Car  Car  Car    121.740
   4    7   11  Car  Car  Car    120.001
   4    7   15  Car  Car  Car    120.076
  11    7   15  Car  Car  Car    119.923
   4    8   13  Car  Car  Car    119.563
   4    8   16  Car  Car  Car    118.697
  13    8   16  Car  Car  Car    121.740
   5    9   17  Car  Car  Car    120.702
   5    9   19  Car  Car   B2    119.652
  17    9   19  Car  Car   B2    119.645
   5   10   11  Car  Car  Car    119.998
   5   10   20  Car  Car   HC    120.000
  11   10   20  Car  Car   HC    120.002
   7   11   10  Car  Car  Car    119.998
   7   11   21  Car  Car   HC    120.000
  10   11   21  Car  Car   HC    120.002
   6   12   13  Car  Car  Car    119.555
   6   12   22  Car  Car   HC    120.228
  13   12   22  Car  Car   HC    120.217
   8   13   12  Car  Car  Car    119.555
   8   13   23  Car  Car   HC    120.220
  12   13   23  Car  Car   HC    120.225
   6   14   17  Car  Car  Car    120.706
   6   14   24  Car  Car   HC    119.645
  17   14   24  Car  Car   HC    119.649
   7   15   18  Car  Car  Car    120.697
   7   15   25  Car  Car   HC    119.650
  18   15   25  Car  Car   HC    119.652
   8   16   18  Car  Car  Car    120.706
   8   16   26  Car  Car   HC    119.645
  18   16   26  Car  Car   HC    119.649
   9   17   14  Car  Car  Car    120.701
   9   17   27  Car  Car   HC    119.650
  14   17   27  Car  Car   HC    119.649
  15   18   16  Car  Car  Car    120.706
  15   18   28  Car  Car   HC    119.645
  16   18   28  Car  Car   HC    119.649
   1   19    2   O3   B2   O3    120.000
   1   19    9   O3   B2  Car    120.001
   2   19    9   O3   B2  Car    119.999


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