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Products Information


ID: AN-49582
CAS:1633-22-3
Supplier:AN PharmaTech Co Ltd

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SMILES:C1Cc2ccc(CCc3ccc1cc3)cc2	74210
FORMULA: C16H16
MASS: 208.2982
EXACT MASS: 208.1252005
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    2.9847     0.0000 
   C   3    1.0407     3.1817     0.0000 
   C   4    3.1400     1.0407     2.9847     0.0000 
   C   5    0.9949     2.6323     1.9718     3.1137     0.0000 
   C   6    2.6323     0.9949     3.1488     1.9606     1.9899     0.0000 
   C   7    1.9606     3.1488     0.9949     2.6323     2.7638     3.4185 
   C   8    3.1137     1.9718     2.6323     0.9949     3.3927     2.7638 
   C   9    0.9949     1.9898     1.4550     2.2259     0.9949     1.7233 
   C  10    1.9898     0.9949     2.2650     1.4244     1.7233     0.9949 
   C  11    2.9299     3.4184     1.9898     2.6322     3.6563     3.9289 
   C  12    3.3926     2.9449     2.6322     1.9898     3.9121     3.6623 
   C  13    1.9898     2.6322     2.9449     3.3926     0.9949     1.7233 
   C  14    2.6322     1.9898     3.4184     2.9299     1.7233     0.9949 
   C  15    1.4244     2.2650     0.9949     1.9898     1.9606     2.4314 
   C  16    2.2259     1.4550     1.9898     0.9949     2.4041     1.9718 
   H  17    0.6200     3.5761     1.0088     3.6455     1.5192     3.2524 
   H  18    0.6200     2.3934     1.0708     2.5217     1.0333     2.1519 
   H  19    3.4193     0.6200     3.7292     1.5709     2.9153     0.9800 
   H  20    2.3892     0.6200     2.5643     1.0583     2.1429     1.0210 
   H  21    1.5709     3.7292     0.6200     3.4193     2.5467     3.7567 
   H  22    1.0584     2.5644     0.6200     2.3892     1.7499     2.5883 
   H  23    3.6455     1.0088     3.5761     0.6200     3.4916     2.0024 
   H  24    2.5217     1.0708     2.3934     0.6200     2.5497     1.7395 
   H  25    0.8703     2.3617     0.8680     2.3327     1.4111     2.2814 
   H  26    2.3617     0.8703     2.3759     0.8324     2.2814     1.4111 
   H  27    3.3665     4.0355     2.3616     3.2245     4.1655     4.5445 
   H  28    4.0102     3.3755     3.2245     2.3616     4.5270     4.1675 
   H  29    2.3616     3.2245     3.3755     4.0102     1.4110     2.2813 
   H  30    3.2245     2.3616     4.0355     3.3665     2.2813     1.4110 
   H  31    0.8324     2.3759     0.8703     2.3617     1.3751     2.2787 
   H  32    2.3327     0.8680     2.3617     0.8703     2.2434     1.3811 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.9899     0.0000 
   C   9    1.9718     2.4041     0.0000 
   C  10    2.4314     1.9606     0.9949     0.0000 
   C  11    0.9949     1.7233     2.7638     2.9449     0.0000 
   C  12    1.7233     0.9949     2.9299     2.7638     0.9949     0.0000 
   C  13    3.6623     3.9121     1.7232     1.9898     4.4870     4.5911 
   C  14    3.9289     3.6563     1.9898     1.7232     4.6007     4.4870 
   C  15    0.9949     1.7233     1.0407     1.4550     1.7232     1.9898 
   C  16    1.7233     0.9949     1.4244     1.0407     1.9898     1.7232 
   H  17    2.0024     3.4916     1.5936     2.5835     2.9969     3.6156 
   H  18    1.7395     2.5497     0.4314     1.4027     2.6238     2.9363 
   H  19    3.7567     2.5467     2.4378     1.4744     4.0369     3.5332 
   H  20    2.5883     1.7498     1.3978     0.4235     2.9667     2.6425 
   H  21    0.9800     2.9153     2.0739     2.8486     1.8752     2.6992 
   H  22    1.0209     2.1428     0.9794     1.6667     1.9183     2.3355 
   H  23    3.2524     1.5192     2.6869     1.7688     3.2165     2.4922 
   H  24    2.1519     1.0333     1.6253     0.9510     2.3478     1.9315 
   H  25    1.3811     2.2434     0.6201     1.4111     2.2452     2.5698 
   H  26    2.2787     1.3751     1.4111     0.6201     2.5921     2.2513 
   H  27    1.4110     2.2813     3.3173     3.5574     0.6200     1.4110 
   H  28    2.2813     1.4110     3.5411     3.3131     1.4110     0.6200 
   H  29    4.1675     4.5270     2.2813     2.6098     5.0320     5.1850 
   H  30    4.5445     4.1655     2.6098     2.2813     5.1961     5.0348 
   H  31    1.4111     2.2814     0.6032     1.4193     2.2814     2.6098 
   H  32    2.2814     1.4111     1.3781     0.5800     2.6098     2.2814 

              C  13      C  14      C  15      C  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    0.9949     0.0000 
   C  15    2.7638     2.9449     0.0000 
   C  16    2.9299     2.7638     0.9949     0.0000 
   H  17    2.4922     3.2165     1.7688     2.6869     0.0000 
   H  18    1.9315     2.3478     0.9510     1.6253     1.1833     0.0000 
   H  19    2.6992     1.8752     2.8486     2.0739     4.0293     2.8618 
   H  20    2.3355     1.9184     1.6666     0.9793     2.9702     1.7871 
   H  21    3.5332     4.0369     1.4744     2.4378     1.3187     1.6892 
   H  22    2.6426     2.9668     0.4234     1.3978     1.3494     0.7197 
   H  23    3.6156     2.9969     2.5835     1.5936     4.1820     3.0262 
   H  24    2.9363     2.6238     1.4027     0.4314     3.0262     1.9044 
   H  25    2.2814     2.6098     0.5800     1.3781     1.3135     0.3804 
   H  26    2.6098     2.2814     1.4193     0.6032     2.9046     1.7425 
   H  27    5.0348     5.1961     2.2813     2.6098     3.3390     3.1344 
   H  28    5.1850     5.0320     2.6098     2.2813     4.2177     3.5559 
   H  29    0.6200     1.4110     3.3131     3.5411     2.7722     2.4286 
   H  30    1.4110     0.6200     3.5574     3.3173     3.7943     2.9647 
   H  31    2.2513     2.5921     0.6201     1.4111     1.2839     0.3430 
   H  32    2.5698     2.2452     1.4111     0.6201     2.8789     1.7140 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    1.1820     0.0000 
   H  21    4.2965     3.1195     0.0000 
   H  22    3.1195     1.9486     1.1819     0.0000 
   H  23    1.3187     1.3493     4.0293     2.9702     0.0000 
   H  24    1.6892     0.7196     2.8618     1.7871     1.1833     0.0000 
   H  25    2.8840     1.7419     1.4770     0.3653     2.8789     1.7140 
   H  26    1.4830     0.3920     2.8932     1.7565     1.2839     0.3430 
   H  27    4.6532     3.5865     2.0924     2.4157     3.7943     2.9647 
   H  28    3.9323     3.1482     3.2398     2.9523     2.7722     2.4286 
   H  29    3.2398     2.9524     3.9323     3.1483     4.2177     3.5559 
   H  30    2.0924     2.4158     4.6532     3.5866     3.3390     3.1344 
   H  31    2.8932     1.7565     1.4830     0.3921     2.9046     1.7425 
   H  32    1.4770     0.3652     2.8840     1.7419     1.3135     0.3804 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    1.6149     0.0000 
   H  27    2.7637     3.2120     0.0000 
   H  28    3.1897     2.7637     1.6149     0.0000 
   H  29    2.7971     3.2298     5.5607     5.7843     0.0000 
   H  30    3.2298     2.7971     5.7967     5.5607     1.6149     0.0000 
   H  31    0.0401     1.6373     2.7971     3.2298     2.7637     3.2120 
   H  32    1.5932     0.0401     3.2298     2.7971     3.1897     2.7637 

              H  31      H  32
              ----------------------
   H  31    0.0000 
   H  32    1.6149     0.0000 



ATOMIC CHARGES
   C   1   -0.0236924321
   C   2   -0.0236924321
   C   3   -0.0236924321
   C   4   -0.0236924321
   C   5   -0.0470322524
   C   6   -0.0470322524
   C   7   -0.0470322524
   C   8   -0.0470322524
   C   9   -0.0583061409
   C  10   -0.0583061409
   C  11   -0.0583061409
   C  12   -0.0583061409
   C  13   -0.0583061409
   C  14   -0.0583061409
   C  15   -0.0583061409
   C  16   -0.0583061409
   H  17    0.0316312773
   H  18    0.0316312773
   H  19    0.0316312773
   H  20    0.0316312773
   H  21    0.0316312773
   H  22    0.0316312773
   H  23    0.0316312773
   H  24    0.0316312773
   H  25    0.0620372058
   H  26    0.0620372058
   H  27    0.0620372058
   H  28    0.0620372058
   H  29    0.0620372058
   H  30    0.0620372058
   H  31    0.0620372058
   H  32    0.0620372058


BOND ANGLES
   3    1    5   C3   C3  Car    151.219
   3    1   17   C3   C3   HC     69.594
   3    1   18   C3   C3   HC     75.600
   5    1   17  Car   C3   HC    139.187
   5    1   18  Car   C3   HC     75.619
  17    1   18   HC   C3   HC    145.195
   4    2    6   C3   C3  Car    148.785
   4    2   19   C3   C3   HC    140.809
   4    2   20   C3   C3   HC     74.382
   6    2   19  Car   C3   HC     70.406
   6    2   20  Car   C3   HC     74.404
  19    2   20   HC   C3   HC    144.809
   1    3    7   C3   C3  Car    148.785
   1    3   21   C3   C3   HC    140.809
   1    3   22   C3   C3   HC     74.391
   7    3   21  Car   C3   HC     70.406
   7    3   22  Car   C3   HC     74.395
  21    3   22   HC   C3   HC    144.800
   2    4    8   C3   C3  Car    151.219
   2    4   23   C3   C3   HC     69.594
   2    4   24   C3   C3   HC     75.600
   8    4   23  Car   C3   HC    139.187
   8    4   24  Car   C3   HC     75.619
  23    4   24   HC   C3   HC    145.195
   1    5    9   C3  Car  Car     60.000
   1    5   13   C3  Car  Car    179.974
   9    5   13  Car  Car  Car    119.995
   2    6   10   C3  Car  Car     60.000
   2    6   14   C3  Car  Car    179.974
  10    6   14  Car  Car  Car    119.995
   3    7   11   C3  Car  Car    179.974
   3    7   15   C3  Car  Car     60.000
  11    7   15  Car  Car  Car    119.995
   4    8   12   C3  Car  Car    179.974
   4    8   16   C3  Car  Car     60.000
  12    8   16  Car  Car  Car    119.995
   5    9   10  Car  Car  Car    120.003
   5    9   25  Car  Car   HC    120.000
  10    9   25  Car  Car   HC    119.997
   6   10    9  Car  Car  Car    120.003
   6   10   26  Car  Car   HC    120.000
   9   10   26  Car  Car   HC    119.997
   7   11   12  Car  Car  Car    120.003
   7   11   27  Car  Car   HC    119.996
  12   11   27  Car  Car   HC    120.002
   8   12   11  Car  Car  Car    120.003
   8   12   28  Car  Car   HC    119.996
  11   12   28  Car  Car   HC    120.002
   5   13   14  Car  Car  Car    120.003
   5   13   29  Car  Car   HC    119.996
  14   13   29  Car  Car   HC    120.002
   6   14   13  Car  Car  Car    120.003
   6   14   30  Car  Car   HC    119.996
  13   14   30  Car  Car   HC    120.002
   7   15   16  Car  Car  Car    120.003
   7   15   31  Car  Car   HC    120.000
  16   15   31  Car  Car   HC    119.997
   8   16   15  Car  Car  Car    120.003
   8   16   32  Car  Car   HC    120.000
  15   16   32  Car  Car   HC    119.997


TORSION ANGLES
   5    1    3    7      0.026
   5    1    3   21    179.974
   5    1    3   22      0.026
  17    1    3    7    179.974
  17    1    3   21      0.026
  17    1    3   22    179.974
  18    1    3    7      0.026
  18    1    3   21    179.974
  18    1    3   22      0.026
   3    1    5    9      0.026
   3    1    5   13      0.026
  17    1    5    9    179.974
  17    1    5   13    179.974
  18    1    5    9      0.026
  18    1    5   13      0.026
   6    2    4    8      0.026
   6    2    4   23    179.974
   6    2    4   24      0.026
  19    2    4    8    179.974
  19    2    4   23      0.026
  19    2    4   24    179.974
  20    2    4    8      0.026
  20    2    4   23    179.974
  20    2    4   24      0.026
   4    2    6   10      0.026
   4    2    6   14      0.026
  19    2    6   10    179.974
  19    2    6   14    179.974
  20    2    6   10      0.026
  20    2    6   14      0.026
   1    3    7   11      0.026
   1    3    7   15      0.026
  21    3    7   11    179.974
  21    3    7   15    179.974
  22    3    7   11      0.026
  22    3    7   15      0.026
   2    4    8   12      0.026
   2    4    8   16      0.026
  23    4    8   12    179.974
  23    4    8   16    179.974
  24    4    8   12      0.026
  24    4    8   16      0.026
   1    5    9   10    179.974
   1    5    9   25      0.026
  13    5    9   10      0.026
  13    5    9   25    179.974
   1    5   13   14      0.026
   1    5   13   29    179.974
   9    5   13   14      0.026
   9    5   13   29    179.974
   2    6   10    9    179.974
   2    6   10   26      0.026
  14    6   10    9      0.026
  14    6   10   26    179.974
   2    6   14   13      0.026
   2    6   14   30    179.974
  10    6   14   13      0.026
  10    6   14   30    179.974
   3    7   11   12      0.026
   3    7   11   27    179.974
  15    7   11   12      0.026
  15    7   11   27    179.974
   3    7   15   16    179.974
   3    7   15   31      0.026
  11    7   15   16      0.026
  11    7   15   31    179.974
   4    8   12   11      0.026
   4    8   12   28    179.974
  16    8   12   11      0.026
  16    8   12   28    179.974
   4    8   16   15    179.974
   4    8   16   32      0.026
  12    8   16   15      0.026
  12    8   16   32    179.974
   5    9   10    6      0.026
   5    9   10   26    179.974
  25    9   10    6    179.974
  25    9   10   26      0.026
   7   11   12    8      0.026
   7   11   12   28    179.974
  27   11   12    8    179.974
  27   11   12   28      0.026
   5   13   14    6      0.026
   5   13   14   30    179.974
  29   13   14    6    179.974
  29   13   14   30      0.026
   7   15   16    8      0.026
   7   15   16   32    179.974
  31   15   16    8    179.974
  31   15   16   32      0.026