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2,5-Bis(1-naphthyl)-1,3,4-oxadiazole
2,5-Bis(1-naphthyl)-1,3,4-oxadiazole ID: API-42774
CAS:905-62-4
Supplier:APIchem

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SMILES:o1c(nnc1c1c2c(ccc1)cccc2)c1c2c(ccc1)cccc2	ChemMol.com
FORMULA: C22H14N2O
MASS: 322.3594
EXACT MASS: 322.1106131
INTERATOMIC DISTANCES

              O   1      N   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   N   2    1.6180     0.0000 
   N   3    1.6180     0.9999     0.0000 
   C   4    2.0886     3.3317     2.6767     0.0000 
   C   5    2.6767     2.0886     3.0608     4.7650     0.0000 
   C   6    1.7820     2.5876     1.7820     1.0000     4.3155     0.0000 
   C   7    1.7820     1.7821     2.5876     3.8543     0.9999     3.5202 
   C   8    3.0883     4.2636     3.5129     1.0000     5.7644     1.7320 
   C   9    3.5128     3.0884     4.0554     5.5850     1.0000     5.2268 
   C  10    1.0000     1.6180     1.0000     1.7320     3.3318     1.0000 
   C  11    0.9999     1.0000     1.6180     3.0608     1.7321     2.5876 
   C  12    2.6767     3.0608     2.0886     1.7320     5.0064     1.0000 
   C  13    2.0885     2.6767     3.3317     3.9359     1.7320     3.8542 
   C  14    1.8211     3.3731     3.0020     1.0417     4.3622     1.7603 
   C  15    3.0019     1.8212     2.8033     5.0058     1.0417     4.3689 
   C  16    3.6779     4.5663     3.6779     1.7320     6.2983     2.0000 
   C  17    3.6779     3.6779     4.5663     5.6417     1.7320     5.4574 
   C  18    3.7453     5.1014     4.4410     1.7761     6.3879     2.6903 
   C  19    4.4409     3.7452     4.7439     6.5284     1.7760     6.0894 
   C  20    3.5129     4.0553     3.0883     2.0000     5.9655     1.7320 
   C  21    3.0883     3.5129     4.2636     4.8968     2.0000     4.8529 
   C  22    2.7787     4.3741     4.0434     1.8002     5.1394     2.7088 
   C  23    4.0433     2.7787     3.7149     6.0336     1.8002     5.3607 
   C  24    3.6211     5.1483     4.6626     2.0694     6.1134     3.0694 
   C  25    4.6625     3.6211     4.6014     6.7264     2.0693     6.1478 
   H  26    1.8744     2.8379     3.3268     3.4999     2.2901     3.5519 
   H  27    2.8378     2.8743     1.8744     2.2900     4.9151     1.4157 
   H  28    2.7264     1.3272     2.2627     4.6270     1.4559     3.9144 
   H  29    1.3273     2.9369     2.7265     1.4559     3.7627     1.8710 
   H  30    4.2849     4.2849     5.1830     6.2221     2.2900     6.0662 
   H  31    4.2849     5.1830     4.2849     2.2901     6.9150     2.6200 
   H  32    4.9558     4.3461     5.3424     7.0351     2.3299     6.6406 
   H  33    4.3461     5.6610     4.9559     2.3300     6.9985     3.1811 
   H  34    3.4493     4.0544     4.7469     5.0988     2.6200     5.1675 
   H  35    4.0543     4.4415     3.4493     2.6199     6.4191     2.2900 
   H  36    4.3778     2.9673     3.8238     6.2890     2.3593     5.5457 
   H  37    2.9673     4.5853     4.3779     2.3594     5.0956     3.2062 
   H  38    5.2713     4.1745     5.1392     7.3272     2.6892     6.7260 
   H  39    4.1745     5.7284     5.2714     2.6893     6.5950     3.6893 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    4.8530     0.0000 
   C   9    1.7320     6.5827     0.0000 
   C  10    2.5877     2.6457     4.2636     0.0000 
   C  11    1.0001     4.0553     2.6458     1.6180     0.0000 
   C  12    4.3155     2.0000     5.9655     1.7320     3.3317     0.0000 
   C  13    1.0000     4.8968     2.0000     3.0608     1.7320     4.7650 
   C  14    3.3807     1.7761     5.0596     2.0073     2.8032     2.6799 
   C  15    1.7603     5.9806     1.7761     3.3732     2.0074     4.8810 
   C  16    5.4574     1.0000     7.1834     3.0000     4.5663     1.7320 
   C  17    2.0000     6.6152     1.0000     4.5663     3.0001     6.2983 
   C  18    5.4244     1.0417     7.1221     3.5081     4.7439     3.0416 
   C  19    2.6902     7.5284     1.0417     5.1014     3.5081     6.7527 
   C  20    5.2268     1.7320     6.9085     2.6457     4.2636     1.0000 
   C  21    1.7320     5.8380     1.7320     4.0554     2.6458     5.7643 
   C  22    4.1398     2.0694     5.7228     3.0490     3.7149     3.5322 
   C  23    2.7087     7.0006     2.0694     4.3741     3.0489     5.8031 
   C  24    5.1181     1.8002     6.7377     3.6691     4.6013     3.6767 
   C  25    3.0693     7.7159     1.8002     5.1483     3.6691     6.6811 
   H  26    1.4158     4.4275     2.6200     2.8743     1.8397     4.5095 
   H  27    4.3267     2.6199     5.9000     1.8396     3.3268     0.6200 
   H  28    1.8710     5.5773     2.3300     2.9369     1.7865     4.3511 
   H  29    2.7742     2.3300     4.4422     1.7865     2.2627     2.8620 
   H  30    2.6200     7.1868     1.4157     5.1830     3.6201     6.9150 
   H  31    6.0662     1.4158     7.7944     3.6200     5.1830     2.2901 
   H  32    3.1810     8.0340     1.4558     5.6610     4.0532     7.3317 
   H  33    6.0392     1.4559     7.7401     4.0532     5.3424     3.3912 
   H  34    2.2900     5.9977     2.2900     4.4416     3.1408     6.1141 
   H  35    5.7278     2.2900     7.3809     3.1407     4.7469     1.4158 
   H  36    3.2060     7.2306     2.6893     4.5853     3.4078     5.8896 
   H  37    4.1017     2.6893     5.5828     3.4079     3.8238     4.0814 
   H  38    3.6892     8.3135     2.3593     5.7284     4.2751     7.2261 
   H  39    5.5955     2.3594     7.1688     4.2751     5.1392     4.2806 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    3.2247     0.0000 
   C  15    2.6798     4.8102     0.0000 
   C  16    5.6416     2.6903     6.3643     0.0000 
   C  17    1.7321     4.9568     2.6902     7.3244     0.0000 
   C  18    5.2878     2.0694     6.7304     1.7603     7.0187     0.0000 
   C  19    3.0416     6.0609     2.0693     8.0743     1.7603     8.1132 
   C  20    5.5849     3.0416     5.8764     1.0000     7.1834     2.6799 
   C  21    1.0000     4.1194     3.0415     6.6151     1.0000     6.1547 
   C  22    3.7680     1.0417     5.7007     3.0694     5.4600     1.8002 
   C  23    3.5321     5.8515     1.0416     7.3449     3.0693     7.7669 
   C  24    4.7997     1.8002     6.6070     2.7088     6.4992     1.0417 
   C  25    3.6766     6.4097     1.8002     8.1472     2.7087     8.4058 
   H  26    0.6200     2.7039     3.1709     5.2272     2.2901     4.7465 
   H  27    4.8923     3.1709     4.6632     2.2900     6.3265     3.6615 
   H  28    2.8620     4.5465     0.6200     5.8920     3.1811     6.3826 
   H  29    2.6096     0.6199     4.2587     3.1811     4.3414     2.6893 
   H  30    2.2901     5.5017     3.1851     7.9164     0.6200     7.5522 
   H  31    6.2221     3.1851     6.9834     0.6200     7.9164     1.8548 
   H  32    3.3912     6.5126     2.6892     8.6140     1.8710     8.5768 
   H  33    5.9071     2.6893     7.3194     1.8710     7.6376     0.6199 
   H  34    1.4158     4.2374     3.6615     6.8303     1.4158     6.2127 
   H  35    6.1386     3.6615     6.2525     1.4157     7.7042     3.1709 
   H  36    4.0813     6.1987     1.4558     7.4977     3.6893     8.0478 
   H  37    3.5894     1.4559     5.7536     3.6893     5.2181     2.3594 
   H  38    4.2805     7.0263     2.3593     8.7230     3.2061     9.0161 
   H  39    5.1982     2.3594     7.1374     3.2062     6.8633     1.4559 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    7.7237     0.0000 
   C  21    2.6799     6.5827     0.0000 
   C  22    6.7536     3.6767     4.5315     0.0000 
   C  23    1.8001     6.8031     3.6766     6.7347     0.0000 
   C  24    7.7623     3.5322     5.5731     1.0416     7.6476     0.0000 
   C  25    1.0416     7.6765     3.5321     7.2081     1.0417     8.1757 
   H  26    3.6616     5.2621     1.4158     3.1735     4.0793     4.2108 
   H  27    6.6173     1.4158     5.8810     4.0793     5.5270     4.2811 
   H  28    2.6893     5.3506     3.3912     5.4919     1.4559     6.3452 
   H  29    5.4475     3.3912     3.5193     1.4559     5.2968     2.3593 
   H  30    1.8547     7.7944     1.4158     5.9468     3.4192     6.9884 
   H  31    8.6910     1.4158     7.1867     3.4192     7.9616     2.8838 
   H  32    0.6200     8.2949     2.8620     7.1506     2.3593     8.1736 
   H  33    8.7288     2.8620     6.7693     2.3593     8.3528     1.4559 
   H  34    3.1709     6.8817     0.6200     4.5096     4.2811     5.5432 
   H  35    8.1585     0.6200     7.1383     4.2811     7.1392     4.0793 
   H  36    2.3593     6.8861     4.2805     7.1219     0.6199     7.9988 
   H  37    6.6233     4.2806     4.2528     0.6200     6.7699     1.4558 
   H  38    1.4558     8.2244     4.0814     7.8280     1.4558     8.7946 
   H  39    8.2027     4.0814     5.9092     1.4558     8.1749     0.6200 

              C  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   C  25    0.0000 
   H  26    4.2811     0.0000 
   H  27    6.4532     4.7103     0.0000 
   H  28    2.3594     3.2668     4.0967     0.0000 
   H  29    5.8193     2.1043     3.2668     4.0362     0.0000 
   H  30    2.8837     2.8060     6.9465     3.7142     4.8918     0.0000 
   H  31    8.7670     5.7885     2.8059     6.5079     3.7142     8.5037 
   H  32    1.4558     4.0041     7.2134     3.3092     5.8943     1.7531 
   H  33    9.0086     5.3631     4.0041     6.9556     3.3092     8.1691 
   H  34    4.0792     1.6200     6.2804     4.0041     3.6689     1.6200 
   H  35    8.0495     5.8396     1.6200     5.7002     4.0041     8.3192 
   H  36    1.4559     4.6048     5.5550     1.6658     5.6705     4.0333 
   H  37    7.1589     2.9733     4.6048     5.6095     1.6658     5.6638 
   H  38    0.6199     4.8890     6.9715     2.8787     6.4376     3.2970 
   H  39    8.6634     4.5924     4.8890     6.9007     2.8788     7.3229 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    9.2281     0.0000 
   H  33    1.7531     9.1952     0.0000 
   H  34    7.3798     3.2668     6.8169     0.0000 
   H  35    1.6199     8.7417     3.2668     7.4568     0.0000 
   H  36    8.1075     2.8787     8.6186     4.8890     7.1750     0.0000 
   H  37    4.0334     6.9772     2.8788     4.1555     4.8890     7.1986 
   H  38    9.3423     1.6657     9.6171     4.6047     8.5785     1.6657 
   H  39    3.2971     8.5880     1.6658     5.8210     4.6048     8.5455 

              H  37      H  38      H  39
              ---------------------------------
   H  37    0.0000 
   H  38    7.7772     0.0000 
   H  39    1.6658     9.2833     0.0000 



ATOMIC CHARGES
   O   1   -0.4157485959
   N   2   -0.1069314861
   N   3   -0.1069314861
   C   4   -0.0055967367
   C   5   -0.0055967367
   C   6    0.0461748621
   C   7    0.0461748621
   C   8   -0.0171537099
   C   9   -0.0171537099
   C  10    0.2492983115
   C  11    0.2492983115
   C  12   -0.0488424016
   C  13   -0.0488424016
   C  14   -0.0532998073
   C  15   -0.0532998073
   C  16   -0.0539901521
   C  17   -0.0539901521
   C  18   -0.0540097721
   C  19   -0.0540097721
   C  20   -0.0604452202
   C  21   -0.0604452202
   C  22   -0.0611466200
   C  23   -0.0611466200
   C  24   -0.0611660890
   C  25   -0.0611660890
   H  26    0.0625283987
   H  27    0.0625283987
   H  28    0.0623817638
   H  29    0.0623817638
   H  30    0.0623621594
   H  31    0.0623621594
   H  32    0.0623619349
   H  33    0.0623619349
   H  34    0.0617960444
   H  35    0.0617960444
   H  36    0.0617765221
   H  37    0.0617765221
   H  38    0.0617762962
   H  39    0.0617762962


BOND ANGLES
  10    1   11  Car   O2  Car    108.001
   3    2   11  Nar  Nar  Car    108.000
   2    3   10  Nar  Nar  Car    108.001
   6    4    8  Car  Car  Car    120.001
   6    4   14  Car  Car  Car    119.116
   8    4   14  Car  Car  Car    120.884
   7    5    9  Car  Car  Car    120.000
   7    5   15  Car  Car  Car    119.116
   9    5   15  Car  Car  Car    120.885
   4    6   10  Car  Car  Car    120.001
   4    6   12  Car  Car  Car    119.999
  10    6   12  Car  Car  Car    120.001
   5    7   11  Car  Car  Car    120.003
   5    7   13  Car  Car  Car    120.003
  11    7   13  Car  Car  Car    119.994
   4    8   16  Car  Car  Car    120.001
   4    8   18  Car  Car  Car    120.884
  16    8   18  Car  Car  Car    119.116
   5    9   17  Car  Car  Car    120.003
   5    9   19  Car  Car  Car    120.880
  17    9   19  Car  Car  Car    119.118
   1   10    3   O2  Car  Nar    107.997
   1   10    6   O2  Car  Car    126.001
   3   10    6  Nar  Car  Car    126.001
   1   11    2   O2  Car  Nar    108.000
   1   11    7   O2  Car  Car    126.002
   2   11    7  Nar  Car  Car    125.998
   6   12   20  Car  Car  Car    120.001
   6   12   27  Car  Car   HC    119.998
  20   12   27  Car  Car   HC    120.002
   7   13   21  Car  Car  Car    119.997
   7   13   26  Car  Car   HC    120.006
  21   13   26  Car  Car   HC    119.997
   4   14   22  Car  Car  Car    119.556
   4   14   29  Car  Car   HC    120.218
  22   14   29  Car  Car   HC    120.225
   5   15   23  Car  Car  Car    119.558
   5   15   28  Car  Car   HC    120.219
  23   15   28  Car  Car   HC    120.223
   8   16   20  Car  Car  Car    119.999
   8   16   31  Car  Car   HC    120.001
  20   16   31  Car  Car   HC    120.001
   9   17   21  Car  Car  Car    119.995
   9   17   30  Car  Car   HC    119.999
  21   17   30  Car  Car   HC    120.006
   8   18   24  Car  Car  Car    119.556
   8   18   33  Car  Car   HC    120.218
  24   18   33  Car  Car   HC    120.225
   9   19   25  Car  Car  Car    119.563
   9   19   32  Car  Car   HC    120.216
  25   19   32  Car  Car   HC    120.221
  12   20   16  Car  Car  Car    120.001
  12   20   35  Car  Car   HC    120.002
  16   20   35  Car  Car   HC    119.998
  13   21   17  Car  Car  Car    120.002
  13   21   34  Car  Car   HC    120.002
  17   21   34  Car  Car   HC    119.996
  14   22   24  Car  Car  Car    119.560
  14   22   37  Car  Car   HC    120.215
  24   22   37  Car  Car   HC    120.225
  15   23   25  Car  Car  Car    119.556
  15   23   36  Car  Car   HC    120.218
  25   23   36  Car  Car   HC    120.225
  18   24   22  Car  Car  Car    119.560
  18   24   39  Car  Car   HC    120.215
  22   24   39  Car  Car   HC    120.225
  19   25   23  Car  Car  Car    119.558
  19   25   38  Car  Car   HC    120.226
  23   25   38  Car  Car   HC    120.216


TORSION ANGLES
  11    1   10    3      0.026
  11    1   10    6    179.974
  10    1   11    2      0.026
  10    1   11    7    179.974
  11    2    3   10      0.026
   3    2   11    1      0.026
   3    2   11    7    179.974
   2    3   10    1      0.026
   2    3   10    6    179.974
   8    4    6   10    179.974
   8    4    6   12      0.026
  14    4    6   10      0.026
  14    4    6   12    179.974
   6    4    8   16      0.026
   6    4    8   18    179.974
  14    4    8   16    179.974
  14    4    8   18      0.026
   6    4   14   22    179.974
   6    4   14   29      0.026
   8    4   14   22      0.026
   8    4   14   29    179.974
   9    5    7   11    179.974
   9    5    7   13      0.026
  15    5    7   11      0.026
  15    5    7   13    179.974
   7    5    9   17      0.026
   7    5    9   19    179.974
  15    5    9   17    179.974
  15    5    9   19      0.026
   7    5   15   23    179.974
   7    5   15   28      0.026
   9    5   15   23      0.026
   9    5   15   28    179.974
   4    6   10    1      0.026
   4    6   10    3    179.974
  12    6   10    1    179.974
  12    6   10    3      0.026
   4    6   12   20      0.026
   4    6   12   27    179.974
  10    6   12   20    179.974
  10    6   12   27      0.026
   5    7   11    1    179.974
   5    7   11    2      0.026
  13    7   11    1      0.026
  13    7   11    2    179.974
   5    7   13   21      0.026
   5    7   13   26    179.974
  11    7   13   21    179.974
  11    7   13   26      0.026
   4    8   16   20      0.026
   4    8   16   31    179.974
  18    8   16   20    179.974
  18    8   16   31      0.026
   4    8   18   24      0.026
   4    8   18   33    179.974
  16    8   18   24    179.974
  16    8   18   33      0.026
   5    9   17   21      0.026
   5    9   17   30    179.974
  19    9   17   21    179.974
  19    9   17   30      0.026
   5    9   19   25      0.026
   5    9   19   32    179.974
  17    9   19   25    179.974
  17    9   19   32      0.026
   6   12   20   16      0.026
   6   12   20   35    179.974
  27   12   20   16    179.974
  27   12   20   35      0.026
   7   13   21   17      0.026
   7   13   21   34    179.974
  26   13   21   17    179.974
  26   13   21   34      0.026
   4   14   22   24      0.026
   4   14   22   37    179.974
  29   14   22   24    179.974
  29   14   22   37      0.026
   5   15   23   25      0.026
   5   15   23   36    179.974
  28   15   23   25    179.974
  28   15   23   36      0.026
   8   16   20   12      0.026
   8   16   20   35    179.974
  31   16   20   12    179.974
  31   16   20   35      0.026
   9   17   21   13      0.026
   9   17   21   34    179.974
  30   17   21   13    179.974
  30   17   21   34      0.026
   8   18   24   22      0.026
   8   18   24   39    179.974
  33   18   24   22    179.974
  33   18   24   39      0.026
   9   19   25   23      0.026
   9   19   25   38    179.974
  32   19   25   23    179.974
  32   19   25   38      0.026
  14   22   24   18      0.026
  14   22   24   39    179.974
  37   22   24   18    179.974
  37   22   24   39      0.026
  15   23   25   19      0.026
  15   23   25   38    179.974
  36   23   25   19    179.974
  36   23   25   38      0.026