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4,4',4"-methylidenetrisbenzonitrile |
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ID: B184434 CAS:113402-31-6 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:N#Cc1ccc(C(c2ccc(C#N)cc2)c2ccc(C#N)cc2)cc1 FORMULA: C22H13N3
MASS: 319.3587
EXACT MASS: 319.1109474
INTERATOMIC DISTANCES
N 1 N 2 N 3 C 4 C 5 C 6
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N 1 0.0000
N 2 5.9021 0.0000
N 3 5.8875 5.8950 0.0000
C 4 0.7354 5.8101 5.1988 0.0000
C 5 5.7955 5.1955 0.7468 5.1480 0.0000
C 6 5.2018 0.7458 5.7954 5.1500 5.1375 0.0000
C 7 3.4020 3.4086 3.3997 2.9750 2.9666 2.9701
C 8 2.6811 3.9314 3.7071 2.2375 3.3968 3.3999
C 9 3.9293 3.7113 2.6785 3.4101 2.2270 3.3957
C 10 3.7167 2.6786 3.9282 3.4117 3.3997 2.2233
C 11 2.2292 3.8621 4.4539 1.9713 4.1328 3.2351
C 12 2.5681 4.6384 3.4031 1.9686 3.2376 4.1296
C 13 4.4542 2.2383 3.8500 4.1369 3.2261 1.9693
C 14 3.4035 2.5799 4.6314 3.2400 4.1274 1.9673
C 15 3.8524 4.4545 2.2305 3.2384 1.9673 4.1274
C 16 4.6331 3.4024 2.5750 4.1369 1.9653 3.2301
C 17 4.6365 1.2956 5.1375 4.5181 4.5073 0.7468
C 18 5.1387 4.6375 1.2875 4.5181 0.7432 4.5114
C 19 1.2859 5.1485 4.6324 0.7500 4.5134 4.5157
C 20 1.9592 5.1988 3.9284 1.2894 3.8586 4.6325
C 21 4.8722 1.4915 4.5114 4.6434 3.8500 1.2875
C 22 4.5110 4.8702 1.4859 3.8601 1.2879 4.6324
C 23 1.4875 4.5199 4.8670 1.2935 4.6354 3.8565
C 24 5.1941 3.9216 1.9735 4.6411 1.2917 3.8458
C 25 3.9294 1.9727 5.1908 3.8601 4.6284 1.2900
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 0.7375 0.0000
C 9 0.7396 1.2822 0.0000
C 10 0.7468 1.2864 1.2833 0.0000
C 11 1.2864 0.7468 1.9646 1.4875 0.0000
C 12 1.2822 0.7396 1.4875 1.9646 1.2833 0.0000
C 13 1.2822 1.9568 1.4729 0.7375 2.2250 2.5644
C 14 1.2833 1.4801 1.9571 0.7396 1.2822 2.2197
C 15 1.2792 1.4766 0.7432 1.9612 2.2233 1.2843
C 16 1.2822 1.9568 0.7375 1.4801 2.5686 2.2250
C 17 2.2233 2.6699 2.6665 1.4766 2.5665 3.3937
C 18 2.2233 2.6699 1.4838 2.6745 3.3999 2.5707
C 19 2.2250 1.4875 2.6770 2.6790 1.2864 1.2822
C 20 1.9607 1.2859 2.2292 2.5722 1.4822 0.7417
C 21 1.9646 2.5686 2.2197 1.2822 2.6770 3.2326
C 22 1.9604 2.2213 1.2875 2.5708 2.9680 1.9641
C 23 1.9634 1.2900 2.5722 2.2292 0.7417 1.4822
C 24 1.9592 2.5644 1.2822 2.2197 3.2326 2.6770
C 25 1.9604 2.2213 2.5625 1.2792 1.9587 2.9608
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 1.2864 0.0000
C 15 2.2162 2.5625 0.0000
C 16 1.2750 2.2197 1.2843 0.0000
C 17 1.2875 1.2843 3.3918 2.5625 0.0000
C 18 2.5625 3.3957 1.2864 1.2875 3.8500 0.0000
C 19 3.3978 2.5686 2.5665 3.3978 3.8529 3.8529
C 20 3.2291 2.6697 1.9621 2.9667 3.9202 3.2340
C 21 0.7468 1.4875 2.9629 1.9571 0.7432 3.2301
C 22 2.6677 3.2297 0.7447 1.4859 3.9208 0.7417
C 23 2.9667 1.9607 2.6728 3.2324 3.2307 3.9256
C 24 1.9489 2.9593 1.4875 0.7396 3.2219 0.7504
C 25 1.4859 0.7411 3.2256 2.6677 0.7417 3.9208
C 19 C 20 C 21 C 22 C 23 C 24
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C 19 0.0000
C 20 0.7375 0.0000
C 21 3.9280 3.8544 0.0000
C 22 3.2317 2.5707 3.3971 0.0000
C 23 0.7447 1.2833 3.4020 3.3999 0.0000
C 24 3.9253 3.4020 2.5583 1.2921 3.8544 0.0000
C 25 3.2317 3.3937 1.2879 3.8500 2.5665 3.3893
C 25
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C 25 0.0000
ATOMIC CHARGES
N 1 -0.1908306601
N 2 -0.1908306601
N 3 -0.1908306601
C 4 0.1004129504
C 5 0.1004129504
C 6 0.1004129504
C 7 0.0666600862
C 8 -0.0142875397
C 9 -0.0142875397
C 10 -0.0142875397
C 11 -0.0029455220
C 12 -0.0029455220
C 13 -0.0029455220
C 14 -0.0029455220
C 15 -0.0029455220
C 16 -0.0029455220
C 17 0.0684284938
C 18 0.0684284938
C 19 0.0684284938
C 20 0.0099738855
C 21 0.0099738855
C 22 0.0099738855
C 23 0.0099738855
C 24 0.0099738855
C 25 0.0099738855
BOND ANGLES
8 12 20 Car Car Car 120.466
12 20 19 Car Car Car 120.184
17 21 13 Car Car Car 119.556
21 13 10 Car Car Car 119.498
18 22 15 Car Car Car 119.863
22 15 9 Car Car Car 119.835
20 12 8 Car Car Car 120.466
12 8 11 Car Car Car 119.392
13 21 17 Car Car Car 119.556
21 17 25 Car Car Car 120.301
15 22 18 Car Car Car 119.863
22 18 24 Car Car Car 119.982
TORSION ANGLES
3 5 18 24 179.974
3 5 18 22 0.026
2 6 17 25 179.974
2 6 17 21 0.026
9 7 8 11 179.974
9 7 8 12 0.026
10 7 8 11 0.026
10 7 8 12 179.974
7 8 11 23 179.974
12 8 11 23 0.026
15 9 7 8 0.026
15 9 7 10 179.974
16 9 7 8 179.974
16 9 7 10 0.026
13 10 7 8 179.974
13 10 7 9 0.026
14 10 7 8 0.026
14 10 7 9 179.974
8 11 23 19 0.026
8 12 20 19 0.026
21 13 10 7 179.974
21 13 10 14 0.026
25 14 10 7 179.974
25 14 10 13 0.026
22 15 9 7 179.974
22 15 9 16 0.026
24 16 9 7 179.974
24 16 9 15 0.026
6 17 25 14 179.974
21 17 25 14 0.026
5 18 24 16 179.974
22 18 24 16 0.026
20 19 4 1 179.974
23 19 4 1 0.026
12 20 19 4 179.974
12 20 19 23 0.026
17 21 13 10 0.026
18 22 15 9 0.026
11 23 19 4 179.974
11 23 19 20 0.026
18 24 16 9 0.026
17 25 14 10 0.026
20 12 8 7 179.974
20 12 8 11 0.026
13 21 17 6 179.974
13 21 17 25 0.026
15 22 18 5 179.974
15 22 18 24 0.026
CHIRAL ATOMS
C 7 is chiral: counterclockwise
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