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3,4,7,8-Tetramethyl-1,10-phenanthroline |
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ID: API-44465 CAS:1660-93-1 Supplier:APIchem SMILES:n1c2c(c(c(c1)C)C)ccc1c2ncc(c1C)C ChemMol.com FORMULA: C16H16N2
MASS: 236.3116
EXACT MASS: 236.1313485
INTERATOMIC DISTANCES
N 1 N 2 C 3 C 4 C 5 C 6
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N 1 0.0000
N 2 2.0137 0.0000
C 3 1.7760 2.6799 0.0000
C 4 2.6798 1.7760 2.0000 0.0000
C 5 1.0416 1.7603 1.0000 1.7320 0.0000
C 6 1.7602 1.0416 1.7320 1.0000 1.0000 0.0000
C 7 3.5361 2.0694 3.0416 1.0417 2.6903 1.7761
C 8 2.0693 3.5361 1.0416 3.0415 1.7761 2.6902
C 9 2.6901 3.0415 1.0000 1.7320 1.7320 2.0000
C 10 3.0414 2.6902 1.7320 1.0000 2.0000 1.7320
C 11 1.8001 3.6862 1.8001 3.6766 2.0693 3.0693
C 12 3.6862 1.8001 3.6766 1.8001 3.0693 2.0693
C 13 1.0416 3.0553 2.0693 3.5321 1.8001 2.7087
C 14 3.0553 1.0416 3.5321 2.0693 2.7087 1.8001
C 15 3.0692 4.4290 1.7702 3.6413 2.6838 3.5022
C 16 4.4289 3.0692 3.6413 1.7702 3.5022 2.6838
C 17 2.7152 4.6634 2.7152 4.6528 3.0693 4.0693
C 18 4.6633 2.7151 4.6528 2.7152 4.0692 3.0693
H 19 3.1850 3.6615 1.4158 2.2901 2.2901 2.6200
H 20 3.6615 3.1851 2.2901 1.4158 2.6200 2.2901
H 21 1.4559 3.4073 2.6892 4.0813 2.3593 3.2061
H 22 3.4072 1.4558 4.0813 2.6892 3.2061 2.3593
H 23 3.1360 4.7124 2.1527 4.1136 2.9526 3.8550
H 24 3.6892 5.0030 2.3256 4.0926 3.2738 4.0482
H 25 3.1265 4.2183 1.5499 3.2196 2.5411 3.2310
H 26 4.2183 3.1266 3.2196 1.5499 3.2310 2.5411
H 27 5.0028 3.6892 4.0925 2.3255 4.0481 3.2737
H 28 4.7123 3.1360 4.1136 2.1527 3.8550 2.9526
H 29 4.8190 2.9762 4.5741 2.5798 4.1121 3.1266
H 30 5.2735 3.3073 5.2626 3.3073 4.6893 3.6893
H 31 4.5869 2.5798 4.8108 2.9762 4.1204 3.1360
H 32 2.5798 4.5870 2.9762 4.8108 3.1360 4.1204
H 33 3.3073 5.2736 3.3073 5.2626 3.6893 4.6892
H 34 2.9762 4.8190 2.5798 4.5741 3.1265 4.1120
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 4.0830 0.0000
C 9 2.6799 1.7602 0.0000
C 10 1.7603 2.6798 1.0000 0.0000
C 11 4.6974 1.0417 2.7087 3.5321 0.0000
C 12 1.0416 4.6974 3.5321 2.7087 5.1385 0.0000
C 13 4.4686 1.8002 3.0693 3.6766 1.0416 4.7050
C 14 1.8001 4.4685 3.6766 3.0692 4.7049 1.0416
C 15 4.6553 1.0000 2.0316 3.0315 1.7702 5.3990
C 16 0.9999 4.6552 3.0315 2.0316 5.3990 1.7702
C 17 5.6816 1.7702 3.5302 4.4272 1.0000 6.1385
C 18 1.7702 5.6815 4.4273 3.5302 6.1385 1.0000
H 19 3.1709 1.8547 0.6200 1.4158 2.8837 4.0792
H 20 1.8547 3.1709 1.4158 0.6201 4.0793 2.8837
H 21 4.9808 2.3593 3.6892 4.2805 1.4557 5.1319
H 22 2.3594 4.9808 4.2805 3.6892 5.1318 1.4559
H 23 5.1449 1.1766 2.5873 3.5830 1.5499 5.8286
H 24 5.0771 1.6200 2.4020 3.3823 2.3256 5.8776
H 25 4.2004 1.1766 1.5261 2.5121 2.1528 5.0096
H 26 1.1766 4.2003 2.5122 1.5262 5.0096 2.1527
H 27 1.6199 5.0770 3.3822 2.4019 5.8775 2.3255
H 28 1.1765 5.1448 3.5830 2.5873 5.8285 1.5498
H 29 1.5498 5.6151 4.2194 3.2664 6.1678 1.1766
H 30 2.3255 6.2943 5.0023 4.0798 6.7585 1.6200
H 31 2.1527 5.8138 4.7082 3.8761 6.1717 1.1766
H 32 5.8139 2.1528 3.8761 4.7082 1.1766 6.1718
H 33 6.2943 2.3255 4.0797 5.0022 1.6200 6.7585
H 34 5.6151 1.5498 3.2663 4.2193 1.1766 6.1677
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 4.0969 0.0000
C 15 2.7152 5.3023 0.0000
C 16 5.3023 2.7152 5.0629 0.0000
C 17 1.7702 5.6903 2.0483 6.3511 0.0000
C 18 5.6902 1.7702 6.3512 2.0484 7.1385 0.0000
H 19 3.4191 4.2810 1.7969 3.3809 3.5800 4.9377
H 20 4.2811 3.4191 3.3810 1.7968 4.9377 3.5800
H 21 0.6199 4.4375 3.2147 5.8476 1.8858 6.0990
H 22 4.4375 0.6200 5.8476 3.2148 6.0990 1.8858
H 23 2.5798 5.6414 0.6199 5.6116 1.5444 6.8002
H 24 3.3073 5.8454 0.6200 5.3938 2.4204 6.8071
H 25 2.9762 5.0171 0.6200 4.5326 2.6028 5.9330
H 26 5.0171 2.9762 4.5327 0.6199 5.9330 2.6028
H 27 5.8454 3.3073 5.3938 0.6200 6.8071 2.4205
H 28 5.6414 2.5798 5.6116 0.6200 6.8002 1.5445
H 29 5.8190 2.1527 6.2051 1.5444 7.1630 0.6201
H 30 6.3035 2.3256 6.9483 2.4205 7.7586 0.6200
H 31 5.6273 1.5498 6.5529 2.6028 7.1678 0.6200
H 32 1.5498 5.6273 2.6028 6.5529 0.6201 7.1678
H 33 2.3256 6.3035 2.4203 6.9482 0.6200 7.7585
H 34 2.1527 5.8189 1.5444 6.2050 0.6200 7.1630
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 1.6200 0.0000
H 21 4.0333 4.8890 0.0000
H 22 4.8890 4.0333 4.7127 0.0000
H 23 2.4056 3.9674 2.9930 6.1573 0.0000
H 24 2.0254 3.6453 3.7809 6.4046 0.8768 0.0000
H 25 1.1997 2.8090 3.5327 5.5898 1.2400 0.8768
H 26 2.8090 1.1997 5.5898 3.5327 5.0992 4.8320
H 27 3.6453 2.0253 6.4045 3.7809 5.9671 5.6704
H 28 3.9673 2.4055 6.1573 2.9930 6.1438 5.9672
H 29 4.6815 3.2186 6.2726 2.3929 6.6920 6.6205
H 30 5.4941 4.0757 6.7036 2.3349 7.4065 7.3927
H 31 5.2550 4.0053 5.9850 1.4683 6.9622 7.0436
H 32 4.0054 5.2550 1.4683 5.9850 2.1414 3.0177
H 33 4.0757 5.4941 2.3349 6.7035 1.8383 2.6724
H 34 3.2186 4.6815 2.3928 6.2725 0.9768 1.8383
H 25 H 26 H 27 H 28 H 29 H 30
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H 25 0.0000
H 26 3.9820 0.0000
H 27 4.8319 0.8767 0.0000
H 28 5.0992 1.2399 0.8768 0.0000
H 29 5.7438 2.1413 1.8383 0.9768 0.0000
H 30 6.5169 3.0177 2.6725 1.8383 0.8769 0.0000
H 31 6.1788 3.1198 3.0177 2.1413 1.2401 0.8769
H 32 3.1199 6.1788 7.0435 6.9622 7.2454 7.7859
H 33 3.0176 6.5168 7.3926 7.4064 7.7807 8.3785
H 34 2.1413 5.7438 6.6204 6.6919 7.1337 7.7807
H 31 H 32 H 33 H 34
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H 31 0.0000
H 32 7.1433 0.0000
H 33 7.7858 0.8769 0.0000
H 34 7.2454 1.2401 0.8768 0.0000
ATOMIC CHARGES
N 1 -0.2525501768
N 2 -0.2525501768
C 3 0.0056603777
C 4 0.0056603777
C 5 0.0970679280
C 6 0.0970679280
C 7 -0.0368746978
C 8 -0.0368746978
C 9 -0.0516076284
C 10 -0.0516076284
C 11 -0.0288432994
C 12 -0.0288432994
C 13 0.0315043649
C 14 0.0315043649
C 15 -0.0387885847
C 16 -0.0387885847
C 17 -0.0380067801
C 18 -0.0380067801
H 19 0.0624368011
H 20 0.0624368011
H 21 0.0832347482
H 22 0.0832347482
H 23 0.0277808517
H 24 0.0277808517
H 25 0.0277808517
H 26 0.0277808517
H 27 0.0277808517
H 28 0.0277808517
H 29 0.0278081307
H 30 0.0278081307
H 31 0.0278081307
H 32 0.0278081307
H 33 0.0278081307
H 34 0.0278081307
BOND ANGLES
13 1 5 Car Nar Car 119.563
1 5 6 Nar Car Car 119.118
5 1 13 Car Nar Car 119.563
1 13 21 Nar Car HC 120.228
14 2 6 Car Nar Car 119.560
6 2 14 Car Nar Car 119.560
2 14 22 Nar Car HC 120.218
8 3 5 Car Car Car 120.886
3 5 6 Car Car Car 120.001
9 3 5 Car Car Car 120.001
3 5 6 Car Car Car 120.001
5 3 8 Car Car Car 120.886
3 8 11 Car Car Car 119.554
3 8 15 Car Car C3 120.227
9 3 8 Car Car Car 119.113
3 8 11 Car Car Car 119.554
3 8 15 Car Car C3 120.227
5 3 9 Car Car Car 120.001
3 9 10 Car Car Car 119.999
3 9 19 Car Car HC 120.001
8 3 9 Car Car Car 119.113
3 9 10 Car Car Car 119.999
3 9 19 Car Car HC 120.001
7 4 6 Car Car Car 120.888
10 4 6 Car Car Car 120.001
6 4 7 Car Car Car 120.888
4 7 12 Car Car Car 119.552
4 7 16 Car Car C3 120.222
10 4 7 Car Car Car 119.112
4 7 12 Car Car Car 119.552
4 7 16 Car Car C3 120.222
6 4 10 Car Car Car 120.001
4 10 20 Car Car HC 119.997
7 4 10 Car Car Car 119.112
4 10 20 Car Car HC 119.997
16 7 12 C3 Car Car 120.226
7 12 14 Car Car Car 119.559
7 12 18 Car Car C3 120.223
12 7 16 Car Car C3 120.226
7 16 26 Car C3 HC 90.010
7 16 27 Car C3 HC 179.974
7 16 28 Car C3 HC 89.998
15 8 11 C3 Car Car 120.219
8 11 13 Car Car Car 119.560
8 11 17 Car Car C3 120.216
11 8 15 Car Car C3 120.219
8 15 23 Car C3 HC 90.007
8 15 24 Car C3 HC 179.974
8 15 25 Car C3 HC 90.003
19 9 10 HC Car Car 120.001
9 10 20 Car Car HC 120.002
10 9 19 Car Car HC 120.001
17 11 13 C3 Car Car 120.224
11 13 21 Car Car HC 120.217
13 11 17 Car Car C3 120.224
11 17 32 Car C3 HC 89.997
11 17 33 Car C3 HC 179.974
11 17 34 Car C3 HC 89.999
18 12 14 C3 Car Car 120.219
12 14 22 Car Car HC 120.220
14 12 18 Car Car C3 120.219
12 18 29 Car C3 HC 89.999
12 18 30 Car C3 HC 179.974
12 18 31 Car C3 HC 90.004
24 15 23 HC C3 HC 90.000
25 15 23 HC C3 HC 179.974
23 15 24 HC C3 HC 90.000
25 15 24 HC C3 HC 89.991
23 15 25 HC C3 HC 179.974
24 15 25 HC C3 HC 89.991
27 16 26 HC C3 HC 89.992
28 16 26 HC C3 HC 179.974
26 16 27 HC C3 HC 89.992
28 16 27 HC C3 HC 90.000
26 16 28 HC C3 HC 179.974
27 16 28 HC C3 HC 90.000
33 17 32 HC C3 HC 90.005
34 17 32 HC C3 HC 179.974
32 17 33 HC C3 HC 90.005
34 17 33 HC C3 HC 90.000
32 17 34 HC C3 HC 179.974
33 17 34 HC C3 HC 90.000
30 18 29 HC C3 HC 89.992
31 18 29 HC C3 HC 179.974
29 18 30 HC C3 HC 89.992
31 18 30 HC C3 HC 90.005
29 18 31 HC C3 HC 179.974
30 18 31 HC C3 HC 90.005
TORSION ANGLES
13 1 5 3 0.026
13 1 5 6 179.974
5 1 13 11 0.026
5 1 13 21 179.974
14 2 6 4 0.026
14 2 6 5 179.974
6 2 14 12 0.026
6 2 14 22 179.974
8 3 5 1 0.026
8 3 5 6 179.974
9 3 5 1 179.974
9 3 5 6 0.026
5 3 8 11 0.026
5 3 8 15 179.974
9 3 8 11 179.974
9 3 8 15 0.026
5 3 9 10 0.026
5 3 9 19 179.974
8 3 9 10 179.974
8 3 9 19 0.026
7 4 6 2 0.026
7 4 6 5 179.974
10 4 6 2 179.974
10 4 6 5 0.026
6 4 7 12 0.026
6 4 7 16 179.974
10 4 7 12 179.974
10 4 7 16 0.026
6 4 10 9 0.026
6 4 10 20 179.974
7 4 10 9 179.974
7 4 10 20 0.026
1 5 6 2 0.026
1 5 6 4 179.974
3 5 6 2 179.974
3 5 6 4 0.026
4 7 12 14 0.026
4 7 12 18 179.974
16 7 12 14 179.974
16 7 12 18 0.026
4 7 16 26 0.026
4 7 16 27 179.974
4 7 16 28 179.974
12 7 16 26 179.974
12 7 16 27 0.026
12 7 16 28 0.026
3 8 11 13 0.026
3 8 11 17 179.974
15 8 11 13 179.974
15 8 11 17 0.026
3 8 15 23 179.974
3 8 15 24 0.026
3 8 15 25 0.026
11 8 15 23 0.026
11 8 15 24 179.974
11 8 15 25 179.974
3 9 10 4 0.026
3 9 10 20 179.974
19 9 10 4 179.974
19 9 10 20 0.026
8 11 13 1 0.026
8 11 13 21 179.974
17 11 13 1 179.974
17 11 13 21 0.026
8 11 17 32 179.974
8 11 17 33 0.026
8 11 17 34 0.026
13 11 17 32 0.026
13 11 17 33 179.974
13 11 17 34 179.974
7 12 14 2 0.026
7 12 14 22 179.974
18 12 14 2 179.974
18 12 14 22 0.026
7 12 18 29 0.026
7 12 18 30 0.026
7 12 18 31 179.974
14 12 18 29 179.974
14 12 18 30 179.974
14 12 18 31 0.026
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