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5-(4'-Bromomethyl-1,1'-biphenyl-2-yl)-1-triphenylmethyl-1H-tetrazole
5-(4'-Bromomethyl-1,1'-biphenyl-2-yl)-1-triphenylmethyl-1H-tetrazole ID: API-27521
CAS:124750-51-2
Supplier:APIchem

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SMILES:n1(nnnc1c1c(cccc1)c1ccc(cc1)CBr)C(c1ccccc1)(c1ccccc1)c1ccccc1	ChemMol.com
FORMULA: C33H25BrN4
MASS: 557.4824
EXACT MASS: 556.1262588
INTERATOMIC DISTANCES

              N   1      N   2      N   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   N   2    1.5230     0.0000 
   N   3    2.4643     1.5230     0.0000 
   N   4    2.4643     2.4643     1.5230     0.0000 
   C   5    1.5231     2.4643     2.4643     1.5231     0.0000 
   C   6    3.3506     4.4210     5.7450     5.7450     4.4210     0.0000 
   C   7    4.8736     5.8989     7.2574     7.2574     5.8989     1.5230 
   C   8    5.7874     7.0109     8.2456     7.9983     6.5309     2.6379 
   C   9    7.2786     8.4477     9.7269     9.5181     8.0538     4.0295 
   C  10    7.9196     8.9005    10.2915    10.2915     8.9005     4.5690 
   C  11    7.2786     8.0538     9.5181     9.7269     8.4477     4.0295 
   C  12    5.7874     6.5309     7.9982     8.2456     7.0109     2.6379 
   C  13    3.6805     4.2558     5.7450     6.1355     5.0614     1.5230 
   C  14    5.1984     5.6633     7.1767     7.6461     6.5828     2.6379 
   C  15    6.0251     6.1318     7.6461     8.3702     7.5076     4.0295 
   C  16    5.6659     5.4002     6.8500     7.8000     7.1889     4.5690 
   C  17    4.3156     3.8986     5.3312     6.3261     5.8279     4.0295 
   C  18    3.0572     3.1103     4.6328     5.3312     4.5753     2.6379 
   C  19    3.6805     5.0614     6.1355     5.7450     4.2557     1.5230 
   C  20    3.0572     4.5752     5.3312     4.6328     3.1102     2.6379 
   C  21    4.3156     5.8278     6.3261     5.3312     3.8985     4.0295 
   C  22    5.6659     7.1889     7.8000     6.8500     5.4001     4.5690 
   C  23    6.0251     7.5076     8.3702     7.6461     6.1317     4.0295 
   C  24    5.1984     6.5827     7.6461     7.1767     5.6633     2.6379 
   C  25    5.3930     6.5396     6.2249     4.7522     4.0755     6.8360 
   C  26    4.1758     5.4914     5.4915     4.1759     3.0947     5.3155 
   C  27    4.7523     6.2249     6.5397     5.3930     4.0755     4.8392 
   C  28    6.2750     7.7429     7.9982     6.7732     5.5385     6.0874 
   C  29    7.1430     8.5184     8.5185     7.1430     6.1407     7.4519 
   C  30    6.7733     7.9982     7.7430     6.2751     5.5385     7.7698 
   C  31    5.5585     6.4134     5.7530     4.2304     4.0664     7.6503 
   C  32    4.5894     5.1852     4.3418     2.8393     3.0706     7.2004 
   C  33    5.4622     5.6754     4.4898     3.2145     4.0390     8.4025 
   C  34    6.9598     7.1958     5.9757     4.7368     5.5049     9.7997 
   C  35    7.6337     8.1256     7.0679     5.6807     6.1165    10.1348 
   C  36    7.0358     7.7911     6.9749     5.4773     5.5251     9.1630 
   C  37    8.0106     8.0039     6.6313     5.6273     6.6444    11.0339 
  Br  38    9.4916     9.5241     8.1540     7.1344     8.0924    12.4453 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.5230     0.0000 
   C   9    2.6379     1.5230     0.0000 
   C  10    3.0460     2.6379     1.5230     0.0000 
   C  11    2.6379     3.0460     2.6379     1.5230     0.0000 
   C  12    1.5230     2.6379     3.0460     2.6379     1.5230     0.0000 
   C  13    2.1538     3.6464     4.7512     4.8161     3.8130     2.2936 
   C  14    2.2936     3.7306     4.3793     3.9727     2.6694     1.3656 
   C  15    3.8130     5.2166     5.6986     5.0060     3.5194     2.6694 
   C  16    4.8161     6.3157     7.0118     6.4615     5.0060     3.9727 
   C  17    4.7512     6.2663     7.2500     7.0118     5.6986     4.3793 
   C  18    3.6464     5.0961     6.2663     6.3157     5.2166     3.7306 
   C  19    2.1538     2.2936     3.8130     4.8161     4.7512     3.6463 
   C  20    3.6464     3.7306     5.2166     6.3157     6.2662     5.0960 
   C  21    4.7512     4.3793     5.6986     7.0118     7.2499     6.2662 
   C  22    4.8161     3.9726     5.0060     6.4615     7.0117     6.3156 
   C  23    3.8130     2.6693     3.5193     5.0060     5.6985     5.2165 
   C  24    2.2936     1.3655     2.6693     3.9727     4.3792     3.7305 
   C  25    7.8850     7.7055     9.0431    10.3430    10.4774     9.3474 
   C  26    6.3714     6.2633     7.6503     8.8989     8.9752     7.8267 
   C  27    5.5875     5.1720     6.4429     7.7936     8.0752     7.1028 
   C  28    6.5897     5.8666     6.9097     8.3713     8.8930     8.1091 
   C  29    8.0625     7.3866     8.4257     9.8927    10.4070     9.5851 
   C  30    8.6244     8.1880     9.3814    10.7850    11.1199    10.1333 
   C  31    8.8604     8.8776    10.2836    11.5060    11.4927    10.2539 
   C  32    8.5592     8.8376    10.3187    11.4020    11.1876     9.8382 
   C  33    9.8262    10.2226    11.7223    12.7427    12.4269    11.0235 
   C  34   11.1844    11.4719    12.9468    14.0400    13.8060    12.4335 
   C  35   11.4165    11.5027    12.9187    14.1245    14.0543    12.7649 
   C  36   10.3463    10.2916    11.6602    12.9280    12.9716    11.7566 
   C  37   12.4636    12.8437    14.3357    15.3769    15.0609    13.6483 
  Br  38   13.8477    14.1484    15.6208    16.7160    16.4623    15.0723 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.5230     0.0000 
   C  15    2.6379     1.5230     0.0000 
   C  16    3.0460     2.6379     1.5230     0.0000 
   C  17    2.6379     3.0460     2.6379     1.5230     0.0000 
   C  18    1.5230     2.6379     3.0460     2.6379     1.5230     0.0000 
   C  19    3.0460     4.0295     5.4912     6.0920     5.4913     4.0295 
   C  20    4.0295     5.2758     6.6386     6.9793     6.0920     4.5690 
   C  21    5.4913     6.6386     8.0590     8.4797     7.6150     6.0920 
   C  22    6.0920     6.9793     8.4797     9.1380     8.4797     6.9793 
   C  23    5.4912     6.0920     7.6150     8.4797     8.0590     6.6386 
   C  24    4.0295     4.5690     6.0920     6.9793     6.6386     5.2758 
   C  25    8.0756     9.4500    10.7120    10.7751     9.5925     8.1591 
   C  26    6.5797     7.9352     9.2176     9.3427     8.2225     6.7538 
   C  27    6.2786     7.4598     8.8662     9.2381     8.3135     6.7936 
   C  28    7.5809     8.6408    10.1013    10.5932     9.7480     8.2250 
   C  29    8.9103    10.0497    11.4812    11.8758    10.9284     9.4132 
   C  30    9.1251    10.4076    11.7548    11.9574    10.8594     9.3846 
   C  31    8.7205    10.1775    11.3164    11.1806     9.8727     8.5435 
   C  32    8.0594     9.5668    10.5637    10.2513     8.8610     7.6453 
   C  33    9.0965    10.6190    11.4833    10.9978     9.5359     8.4752 
   C  34   10.5653    12.0853    12.9848    12.5191    11.0588     9.9873 
   C  35   11.0778    12.5742    13.6042    13.2907    11.8847    10.6904 
   C  36   10.2435    11.6994    12.8375    12.6800    11.3506    10.0453 
   C  37   11.6780    13.2004    13.9942    13.3995    11.9025    10.9582 
  Br  38   13.1451    14.6680    15.4925    14.9173    13.4226    12.4619 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.5230     0.0000 
   C  21    2.6379     1.5230     0.0000 
   C  22    3.0460     2.6379     1.5230     0.0000 
   C  23    2.6379     3.0460     2.6379     1.5230     0.0000 
   C  24    1.5230     2.6379     3.0460     2.6379     1.5230     0.0000 
   C  25    5.7345     4.2514     3.3447     4.3714     5.8239     6.3879 
   C  26    4.2256     2.7310     2.0045     3.3130     4.6231     4.9813 
   C  27    3.4720     2.2594     0.8366     1.8014     3.1930     3.8210 
   C  28    4.6131     3.6560     2.1330     1.9099     3.4003     4.5143 
   C  29    6.0257     4.8972     3.4232     3.4323     4.9098     6.0308 
   C  30    6.4893     5.1320     3.8778     4.4172     5.9402     6.8253 
   C  31    6.7561     5.2333     4.6329     5.8136     7.2149     7.6143 
   C  32    6.5860     5.1072     4.9570     6.3525     7.5924     7.6913 
   C  33    7.9433     6.5081     6.4659     7.8742     9.0962     9.1262 
   C  34    9.2240     7.7414     7.4789     8.7803    10.1116    10.3072 
   C  35    9.3461     7.8251     7.2682     8.3987     9.8312    10.2498 
   C  36    8.2238     6.7054     5.9658     6.9921     8.4592     8.9960 
   C  37   10.5717     9.1192     8.9515    10.2811    11.5887    11.7187 
  Br  38   11.9003    10.4180    10.1106    11.3577    12.7309    12.9763 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    1.5230     0.0000 
   C  27    2.6379     1.5230     0.0000 
   C  28    3.0460     2.6379     1.5229     0.0000 
   C  29    2.6379     3.0460     2.6378     1.5229     0.0000 
   C  30    1.5230     2.6380     3.0460     2.6379     1.5231     0.0000 
   C  31    1.5230     2.6379     4.0295     4.5689     4.0295     2.6379 
   C  32    2.6379     3.0460     4.5690     5.4912     5.2758     4.0295 
   C  33    4.0295     4.5690     6.0920     6.9792     6.6386     5.2758 
   C  34    4.5689     5.4912     6.9792     7.6149     6.9792     5.4912 
   C  35    4.0295     5.2758     6.6386     6.9792     6.0920     4.5690 
   C  36    2.6379     4.0295     5.2758     5.4912     4.5690     3.0460 
   C  37    6.0920     6.9793     8.4797     9.1380     8.4798     6.9793 
  Br  38    7.0384     8.1098     9.5651    10.0489     9.2061     7.6831 

              C  31      C  32      C  33      C  34      C  35      C  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    1.5230     0.0000 
   C  33    2.6379     1.5231     0.0000 
   C  34    3.0460     2.6379     1.5229     0.0000 
   C  35    2.6379     3.0460     2.6378     1.5229     0.0000 
   C  36    1.5230     2.6380     3.0460     2.6379     1.5230     0.0000 
   C  37    4.5691     4.0296     2.6379     1.5231     2.6379     4.0295 
  Br  38    5.5476     5.3144     4.0543     2.6769     3.1143     4.6372 

              C  37     Br  38
              ----------------------
   C  37    0.0000 
  Br  38    1.5230     0.0000 



ATOMIC CHARGES
   N   1   -0.2053551894
   N   2   -0.0421346082
   N   3   -0.0226318990
   N   4   -0.1080864302
   C   5    0.1845910252
   C   6    0.1456750448
   C   7    0.0055781537
   C   8   -0.0018427454
   C   9   -0.0002425569
   C  10   -0.0000179911
   C  11   -0.0002425569
   C  12   -0.0018427454
   C  13    0.0055781537
   C  14   -0.0018427454
   C  15   -0.0002425569
   C  16   -0.0000179911
   C  17   -0.0002425569
   C  18   -0.0018427454
   C  19    0.0055781537
   C  20   -0.0018427454
   C  21   -0.0002425569
   C  22   -0.0000179911
   C  23   -0.0002425569
   C  24   -0.0018427454
   C  25    0.0029968484
   C  26    0.0373819108
   C  27    0.0030942290
   C  28    0.0000996287
   C  29    0.0000024979
   C  30    0.0000983853
   C  31    0.0000780226
   C  32   -0.0002946358
   C  33   -0.0034067371
   C  34   -0.0107511872
   C  35   -0.0034067371
   C  36   -0.0002946358
   C  37    0.0937888730
  Br  38   -0.0756130801


BOND ANGLES
   2    1    5  Nar  Nar  Car    108.001
   2    1    6  Nar  Nar   C3    126.001
   5    1    6  Car  Nar   C3    125.999
   1    2    3  Nar  Nar  Nar    108.002
   2    3    4  Nar  Nar  Nar    107.998
   3    4    5  Nar  Nar  Car    108.002
   1    5    4  Nar  Car  Nar    107.997
   4    5   26  Nar  Car  Car    126.002
   1    5   26  Nar  Car  Car    126.001
   7    6   13  Car   C3  Car     90.000
   7    6   19  Car   C3  Car     90.000
   1    6    7  Nar   C3  Car    179.974
  13    6   19  Car   C3  Car    179.974
   1    6   13  Nar   C3  Car     90.000
   1    6   19  Nar   C3  Car     90.000
   8    7   12  Car  Car  Car    120.000
   6    7    8   C3  Car  Car    119.999
   6    7   12   C3  Car  Car    120.001
   7    8    9  Car  Car  Car    119.999
   8    9   10  Car  Car  Car    119.999
   9   10   11  Car  Car  Car    120.000
  10   11   12  Car  Car  Car    120.001
   7   12   11  Car  Car  Car    120.001
  14   13   18  Car  Car  Car    120.000
   6   13   14   C3  Car  Car    120.001
   6   13   18   C3  Car  Car    119.999
  13   14   15  Car  Car  Car    120.001
  14   15   16  Car  Car  Car    120.001
  15   16   17  Car  Car  Car    120.000
  16   17   18  Car  Car  Car    119.999
  13   18   17  Car  Car  Car    119.999
  20   19   24  Car  Car  Car    120.000
   6   19   20   C3  Car  Car    119.999
   6   19   24   C3  Car  Car    120.001
  19   20   21  Car  Car  Car    119.999
  20   21   22  Car  Car  Car    119.999
  21   22   23  Car  Car  Car    120.000
  22   23   24  Car  Car  Car    120.001
  19   24   23  Car  Car  Car    120.001
  26   25   30  Car  Car  Car    120.001
  26   25   31  Car  Car  Car    120.002
  30   25   31  Car  Car  Car    119.997
  25   26   27  Car  Car  Car    119.999
   5   26   25  Car  Car  Car    119.999
   5   26   27  Car  Car  Car    120.002
  26   27   28  Car  Car  Car    120.002
  27   28   29  Car  Car  Car    120.003
  28   29   30  Car  Car  Car    120.000
  25   30   29  Car  Car  Car    119.996
  32   31   36  Car  Car  Car    120.001
  25   31   32  Car  Car  Car    119.997
  25   31   36  Car  Car  Car    120.002
  31   32   33  Car  Car  Car    119.996
  32   33   34  Car  Car  Car    120.000
  33   34   35  Car  Car  Car    120.003
  33   34   37  Car  Car   C3    119.997
  35   34   37  Car  Car   C3    120.001
  34   35   36  Car  Car  Car    120.002
  31   36   35  Car  Car  Car    119.999
  34   37   38  Car   C3   Br    122.996


TORSION ANGLES
   5    1    2    3      0.026
   6    1    2    3    179.974
   1    2    3    4      0.026
   2    3    4    5      0.026
   3    4    5    1      0.026
   3    4    5   26    179.974
   2    1    5    4      0.026
   2    1    5   26    179.974
   6    1    5    4    179.974
   6    1    5   26      0.026
  12    7    8    9      0.026
   6    7    8    9    179.974
   7    8    9   10      0.026
   8    9   10   11      0.026
   9   10   11   12      0.026
  10   11   12    7      0.026
   8    7   12   11      0.026
   6    7   12   11    179.974
  13    6    7    8    179.974
  13    6    7   12      0.026
  19    6    7    8      0.026
  19    6    7   12    179.974
   1    6    7    8    180.000
   1    6    7   12    180.000
  18   13   14   15      0.026
   6   13   14   15    179.974
  13   14   15   16      0.026
  14   15   16   17      0.026
  15   16   17   18      0.026
  16   17   18   13      0.026
  14   13   18   17      0.026
   6   13   18   17    179.974
   7    6   13   14      0.026
   7    6   13   18    179.974
  19    6   13   14    180.000
  19    6   13   18    180.000
   1    6   13   14    179.974
   1    6   13   18      0.026
  24   19   20   21      0.026
   6   19   20   21    179.974
  19   20   21   22      0.026
  20   21   22   23      0.026
  21   22   23   24      0.026
  22   23   24   19      0.026
  20   19   24   23      0.026
   6   19   24   23    179.974
   7    6   19   20    179.974
   7    6   19   24      0.026
  13    6   19   20    180.000
  13    6   19   24    180.000
   1    6   19   20      0.026
   1    6   19   24    179.974
   2    1    6    7    180.000
   2    1    6   13      0.026
   2    1    6   19    179.974
   5    1    6    7    180.000
   5    1    6   13    179.974
   5    1    6   19      0.026
  30   25   26   27      0.026
  30   25   26    5    179.974
  31   25   26   27    179.974
  31   25   26    5      0.026
  25   26   27   28      0.026
   5   26   27   28    179.974
  26   27   28   29      0.026
  27   28   29   30      0.026
  28   29   30   25      0.026
  26   25   30   29      0.026
  31   25   30   29    179.974
  36   31   32   33      0.026
  25   31   32   33    179.974
  31   32   33   34      0.026
  32   33   34   35      0.026
  32   33   34   37    179.974
  33   34   35   36      0.026
  37   34   35   36    179.974
  34   35   36   31      0.026
  32   31   36   35      0.026
  25   31   36   35    179.974
  26   25   31   32      0.026
  26   25   31   36    179.974
  30   25   31   32    179.974
  30   25   31   36      0.026
  33   34   37   38    179.974
  35   34   37   38      0.026
   4    5   26   25      0.026
   4    5   26   27    179.974
   1    5   26   25    179.974
   1    5   26   27      0.026