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Vat Blue 4B |
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ID: API-45809 CAS:2475-31-2 Supplier:APIchem SMILES:Brc1c2N/C(=C3\Nc4c(C3=O)cc(Br)cc4Br)C(=O)c2cc(Br)c1 ChemMol.com FORMULA: C16H6Br4N2O2
MASS: 577.8470
EXACT MASS: 573.7162754
INTERATOMIC DISTANCES
Br 1 Br 2 Br 3 Br 4 O 5 O 6
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Br 1 0.0000
Br 2 5.7918 0.0000
Br 3 3.4641 8.0998 0.0000
Br 4 8.0998 3.4641 9.2558 0.0000
O 5 4.3138 5.2499 3.9283 5.4533 0.0000
O 6 5.2499 4.3138 5.4533 3.9283 1.5458 0.0000
N 7 2.1709 4.1551 3.9774 5.9899 2.5788 3.1623
N 8 4.1551 2.1709 5.9899 3.9774 3.1623 2.5788
C 9 3.1210 3.9411 4.2473 5.2245 1.7763 2.1682
C 10 3.9411 3.1210 5.2245 4.2473 2.1682 1.7763
C 11 1.7321 5.1490 3.0000 6.8246 2.5818 3.5974
C 12 5.1490 1.7321 6.8246 3.0000 3.5974 2.5818
C 13 2.6458 5.5238 2.6458 6.6764 1.7763 3.0709
C 14 5.5238 2.6458 6.6764 2.6458 3.0709 1.7763
C 15 4.8685 3.3393 5.7148 3.5497 2.0857 1.0000
C 16 3.3393 4.8685 3.5497 5.7148 1.0000 2.0857
C 17 5.8775 1.0000 7.7851 2.6457 4.5882 3.4783
C 18 1.0000 5.8775 2.6457 7.7851 3.4783 4.5882
C 19 3.0000 6.5226 1.7320 7.5238 2.2533 3.7457
C 20 6.5226 3.0000 7.5238 1.7320 3.7457 2.2533
C 21 1.7320 6.8247 1.7320 8.5228 3.7443 5.0646
C 22 6.8247 1.7320 8.5228 1.7320 5.0646 3.7443
C 23 2.6457 7.1117 1.0000 8.4047 3.2419 4.7053
C 24 7.1117 2.6457 8.4047 1.0000 4.7053 3.2419
H 25 3.8351 2.0945 6.0158 4.4380 3.5618 3.1515
H 26 2.0945 3.8351 4.4380 6.0158 3.1515 3.5618
H 27 6.8300 3.6200 7.5493 1.8396 3.6713 2.1273
H 28 3.6200 6.8300 1.8396 7.5493 2.1273 3.6713
H 29 7.2924 1.8396 9.1084 1.8397 5.6835 4.3603
H 30 1.8396 7.2924 1.8397 9.1084 4.3603 5.6835
N 7 N 8 C 9 C 10 C 11 C 12
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N 7 0.0000
N 8 2.1672 0.0000
C 9 0.9941 1.7764 0.0000
C 10 1.7764 0.9941 1.0000 0.0000
C 11 0.9941 3.1283 1.6094 2.5787 0.0000
C 12 3.1283 0.9941 2.5787 1.6094 4.0596 0.0000
C 13 1.6118 3.3758 1.6094 2.5787 1.0000 4.1810
C 14 3.3758 1.6118 2.5787 1.6094 4.1810 1.0000
C 15 2.6995 1.6095 1.7763 0.9940 3.3757 1.6117
C 16 1.6095 2.6995 0.9940 1.7763 1.6117 3.3757
C 17 3.9843 1.8228 3.5401 2.5962 4.9510 1.0001
C 18 1.8228 3.9843 2.5962 3.5401 1.0001 4.9510
C 19 2.5577 4.3696 2.5962 3.5401 1.7321 5.1490
C 20 4.3696 2.5577 3.5401 2.5962 5.1490 1.7321
C 21 2.6956 4.8551 3.3000 4.2911 1.7321 5.7917
C 22 4.8551 2.6956 4.2911 3.3000 5.7917 1.7321
C 23 2.9792 5.0181 3.3000 4.2911 2.0000 5.8774
C 24 5.0181 2.9792 4.2911 3.3000 5.8774 2.0000
H 25 2.0607 0.6200 1.9694 1.4479 3.0546 1.4479
H 26 0.6200 2.0607 1.4479 1.9694 1.4479 3.0546
H 27 4.6601 3.0272 3.7625 2.8922 5.3625 2.2901
H 28 3.0272 4.6601 2.8922 3.7625 2.2901 5.3625
H 29 5.3824 3.2152 4.8667 3.8842 6.3362 2.2901
H 30 3.2152 5.3824 3.8842 4.8667 2.2901 6.3362
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 4.0596 0.0000
C 15 3.1283 0.9941 0.0000
C 16 0.9941 3.1283 2.1672 0.0000
C 17 5.1490 1.7321 2.5576 4.3696 0.0000
C 18 1.7321 5.1490 4.3696 2.5576 5.7918 0.0000
C 19 1.0001 4.9510 3.9843 1.8228 6.1274 2.0000
C 20 4.9510 1.0001 1.8228 3.9843 2.0000 6.1274
C 21 2.0000 5.8774 5.0181 2.9792 6.6765 1.0000
C 22 5.8774 2.0000 2.9792 5.0181 1.0000 6.6765
C 23 1.7321 5.7917 4.8551 2.6956 6.8247 1.7320
C 24 5.7917 1.7321 2.6956 4.8551 1.7320 6.8247
H 25 3.4812 2.2101 2.2072 2.9553 2.0433 3.8074
H 26 2.2101 3.4812 2.9553 2.2072 3.8074 2.0433
H 27 5.0514 1.4158 1.9872 4.0622 2.6200 6.3568
H 28 1.4158 5.0514 4.0622 1.9872 6.3568 2.6200
H 29 6.4628 2.6200 3.5979 5.6194 1.4157 7.1972
H 30 2.6200 6.4628 5.6194 3.5979 7.1972 1.4157
C 19 C 20 C 21 C 22 C 23 C 24
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C 19 0.0000
C 20 5.7918 0.0000
C 21 1.7320 6.8247 0.0000
C 22 6.8247 1.7320 7.5238 0.0000
C 23 1.0000 6.6765 1.0000 7.5900 0.0000
C 24 6.6765 1.0000 7.5900 1.0000 7.5238 0.0000
H 25 4.4802 3.1227 4.7380 3.0069 5.0237 3.4394
H 26 3.1227 4.4802 3.0069 4.7380 3.4394 5.0237
H 27 5.8249 0.6200 6.9872 2.2901 6.7513 1.4158
H 28 0.6200 5.8249 2.2901 6.9872 1.4158 6.7513
H 29 7.4189 2.2900 8.0667 0.6200 8.1665 1.4158
H 30 2.2900 7.4189 0.6200 8.0667 1.4158 8.1665
H 25 H 26 H 27 H 28 H 29 H 30
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H 25 0.0000
H 26 1.7820 0.0000
H 27 3.6200 4.8400 0.0000
H 28 4.8400 3.6200 5.7918 0.0000
H 29 3.4575 5.2226 2.8059 7.5940 0.0000
H 30 5.2226 3.4575 7.5940 2.8059 8.5976 0.0000
ATOMIC CHARGES
Br 1 -0.0483237905
Br 2 -0.0483237905
Br 3 -0.0502355697
Br 4 -0.0502355697
O 5 -0.2851747172
O 6 -0.2851747172
N 7 -0.3085336374
N 8 -0.3085336374
C 9 0.1045341451
C 10 0.1045341451
C 11 0.0566372050
C 12 0.0566372050
C 13 0.0468278581
C 14 0.0468278581
C 15 0.2107949198
C 16 0.2107949198
C 17 0.0407267195
C 18 0.0407267195
C 19 -0.0350241629
C 20 -0.0350241629
C 21 -0.0319376360
C 22 -0.0319376360
C 23 0.0197135323
C 24 0.0197135323
H 25 0.1523602780
H 26 0.1523602780
H 27 0.0636197826
H 28 0.0636197826
H 29 0.0640150733
H 30 0.0640150733
BOND ANGLES
11 7 9 Car Npl C2 108.092
7 9 10 Npl C2 C2 125.948
7 9 16 Npl C2 C2 108.101
26 7 9 HC Npl C2 125.953
7 9 10 Npl C2 C2 125.948
7 9 16 Npl C2 C2 108.101
9 7 11 C2 Npl Car 108.092
7 11 13 Npl Car Car 107.855
7 11 18 Npl Car Car 132.147
26 7 11 HC Npl Car 125.954
7 11 13 Npl Car Car 107.855
7 11 18 Npl Car Car 132.147
9 7 26 C2 Npl HC 125.953
11 7 26 Car Npl HC 125.954
12 8 10 Car Npl C2 108.092
8 10 15 Npl C2 C2 108.101
25 8 10 HC Npl C2 125.953
8 10 15 Npl C2 C2 108.101
10 8 12 C2 Npl Car 108.092
8 12 14 Npl Car Car 107.855
8 12 17 Npl Car Car 132.147
25 8 12 HC Npl Car 125.954
8 12 14 Npl Car Car 107.855
8 12 17 Npl Car Car 132.147
10 8 25 C2 Npl HC 125.953
12 8 25 Car Npl HC 125.954
16 9 10 C2 C2 C2 125.951
9 10 15 C2 C2 C2 125.951
10 9 16 C2 C2 C2 125.951
18 11 13 Car Car Car 119.998
11 13 16 Car Car C2 107.850
11 13 19 Car Car Car 119.998
13 11 18 Car Car Car 119.998
11 18 21 Car Car Car 120.001
17 12 14 Car Car Car 119.998
12 14 15 Car Car C2 107.850
12 14 20 Car Car Car 119.998
14 12 17 Car Car Car 119.998
12 17 22 Car Car Car 120.001
19 13 16 Car Car C2 132.152
16 13 19 C2 Car Car 132.152
13 19 23 Car Car Car 120.001
13 19 28 Car Car HC 119.998
20 14 15 Car Car C2 132.152
15 14 20 C2 Car Car 132.152
14 20 24 Car Car Car 120.001
14 20 27 Car Car HC 119.998
28 19 23 HC Car Car 120.001
23 19 28 Car Car HC 120.001
27 20 24 HC Car Car 120.001
24 20 27 Car Car HC 120.001
30 21 23 HC Car Car 120.002
23 21 30 Car Car HC 120.002
29 22 24 HC Car Car 120.002
24 22 29 Car Car HC 120.002
TORSION ANGLES
11 7 9 10 179.974
11 7 9 16 0.026
26 7 9 10 0.026
26 7 9 16 179.974
9 7 11 13 0.026
9 7 11 18 179.974
26 7 11 13 179.974
26 7 11 18 0.026
12 8 10 9 179.974
12 8 10 15 0.026
25 8 10 9 0.026
25 8 10 15 179.974
10 8 12 14 0.026
10 8 12 17 179.974
25 8 12 14 179.974
25 8 12 17 0.026
7 9 10 8 0.026
7 9 10 15 179.974
16 9 10 8 179.974
16 9 10 15 0.026
7 9 16 5 179.974
7 9 16 13 0.026
10 9 16 5 0.026
10 9 16 13 179.974
8 10 15 6 179.974
8 10 15 14 0.026
9 10 15 6 0.026
9 10 15 14 179.974
7 11 13 16 0.026
7 11 13 19 179.974
18 11 13 16 179.974
18 11 13 19 0.026
7 11 18 1 0.026
7 11 18 21 179.974
13 11 18 1 179.974
13 11 18 21 0.026
8 12 14 15 0.026
8 12 14 20 179.974
17 12 14 15 179.974
17 12 14 20 0.026
8 12 17 2 0.026
8 12 17 22 179.974
14 12 17 2 179.974
14 12 17 22 0.026
11 13 16 5 179.974
11 13 16 9 0.026
19 13 16 5 0.026
19 13 16 9 179.974
11 13 19 23 0.026
11 13 19 28 179.974
16 13 19 23 179.974
16 13 19 28 0.026
12 14 15 6 179.974
12 14 15 10 0.026
20 14 15 6 0.026
20 14 15 10 179.974
12 14 20 24 0.026
12 14 20 27 179.974
15 14 20 24 179.974
15 14 20 27 0.026
2 17 22 24 179.974
2 17 22 29 0.026
12 17 22 24 0.026
12 17 22 29 179.974
1 18 21 23 179.974
1 18 21 30 0.026
11 18 21 23 0.026
11 18 21 30 179.974
13 19 23 3 179.974
13 19 23 21 0.026
28 19 23 3 0.026
28 19 23 21 179.974
14 20 24 4 179.974
14 20 24 22 0.026
27 20 24 4 0.026
27 20 24 22 179.974
18 21 23 3 179.974
18 21 23 19 0.026
30 21 23 3 0.026
30 21 23 19 179.974
17 22 24 4 179.974
17 22 24 20 0.026
29 22 24 4 0.026
29 22 24 20 179.974
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