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4-Cyano-4กไ-n-heptylbiphenyl |
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ID: B184388 CAS:41122-71-8 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:N#Cc1ccc(c2ccc(cc2)CCCCCCC)cc1 FORMULA: C20H23N
MASS: 277.4033
EXACT MASS: 277.1830497
INTERATOMIC DISTANCES
N 1 C 2 C 3 C 4 C 5 C 6
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N 1 0.0000
C 2 0.8233 0.0000
C 3 3.7803 3.3000 0.0000
C 4 2.9741 2.4750 0.8250 0.0000
C 5 2.4750 2.1835 1.4301 0.8269 0.0000
C 6 2.8596 2.1861 1.4243 0.8212 1.4292 0.0000
C 7 4.3642 3.7803 0.8233 1.4280 2.1829 1.6458
C 8 4.1250 3.7803 0.8233 1.4280 1.6500 2.1770
C 9 1.4280 0.8250 2.4750 1.6500 1.4301 1.4316
C 10 2.1888 1.4357 2.1809 1.4285 1.6553 0.8250
C 11 1.6542 1.4337 2.1795 1.4264 0.8208 1.6502
C 12 4.9500 4.5931 1.4280 2.1821 2.4750 2.8523
C 13 5.1499 4.5924 1.4259 2.1807 2.8559 2.4708
C 14 5.4008 4.9417 1.6417 2.4667 2.9660 2.9630
C 15 6.2197 5.7667 2.4667 3.2917 3.7721 3.7688
C 16 6.7512 6.2279 2.9731 3.7795 4.3642 4.1208
C 17 8.6074 7.9517 5.0114 5.7097 6.4380 5.7674
C 18 7.9517 7.3298 4.2818 5.0140 5.7118 5.1458
C 19 7.5597 7.0482 3.7795 4.5924 5.1510 4.9458
C 20 8.1226 7.5597 4.3628 5.1499 5.7728 5.4049
C 21 8.5672 7.8655 5.1426 5.7671 6.5410 5.7077
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.4250 0.0000
C 9 2.9741 2.9741 0.0000
C 10 2.4708 2.8564 0.8326 0.0000
C 11 2.8544 2.4708 0.8290 1.4375 0.0000
C 12 1.6466 0.8250 3.7803 3.5940 3.2958 0.0000
C 13 0.8250 1.6430 3.7795 3.2958 3.5907 1.4208
C 14 1.4229 1.4187 4.1167 3.7704 3.7680 0.8155
C 15 2.1756 2.1729 4.9417 4.5827 4.5808 1.4187
C 16 2.4750 2.8538 5.4091 4.9458 5.1470 2.1774
C 17 4.2818 5.1424 7.1874 6.5383 7.1361 4.5825
C 18 3.5929 4.3576 6.5449 5.9412 6.4362 3.7715
C 19 3.3000 3.5929 6.2279 5.7708 5.9441 2.8538
C 20 3.7795 4.2818 6.7512 6.2228 6.5423 3.5901
C 21 4.3581 5.3965 7.1393 6.4326 7.1827 4.9347
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 0.8192 0.0000
C 15 1.4208 0.8250 0.0000
C 16 1.6500 1.4352 0.8275 0.0000
C 17 3.5926 3.7801 3.2973 2.4699 0.0000
C 18 2.8559 2.9761 2.4741 1.6466 0.8233 0.0000
C 19 2.4750 2.1899 1.4352 0.8250 2.1769 1.4250
C 20 2.9741 2.8631 2.1865 1.4280 1.4250 0.8233
C 21 3.7743 4.1192 3.7716 2.9642 0.8176 1.4209
C 19 C 20 C 21
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C 19 0.0000
C 20 0.8233 0.0000
C 21 2.8459 2.1721 0.0000
ATOMIC CHARGES
N 1 -0.1908306591
C 2 0.1004132008
C 3 -0.0000192958
C 4 0.0000396584
C 5 0.0006884485
C 6 0.0006884485
C 7 -0.0003225279
C 8 -0.0003225279
C 9 0.0684478055
C 10 0.0102761819
C 11 0.0102761819
C 12 -0.0042665744
C 13 -0.0042665744
C 14 -0.0221875252
C 15 0.0263531455
C 16 0.0046770968
C 17 0.0000000005
C 18 0.0000001330
C 19 0.0003447048
C 20 0.0000106785
C 21 0.0000000000
BOND ANGLES
4 6 10 Car Car Car 120.391
6 10 9 Car Car Car 119.456
14 13 7 Car Car Car 119.858
13 7 3 Car Car Car 119.777
10 6 4 Car Car Car 120.391
6 4 5 Car Car Car 120.262
7 13 14 Car Car Car 119.858
13 14 12 Car Car Car 120.722
TORSION ANGLES
7 3 4 5 179.974
7 3 4 6 0.026
8 3 4 5 0.026
8 3 4 6 179.974
3 4 5 11 179.974
6 4 5 11 0.026
4 5 11 9 0.026
4 6 10 9 0.026
13 7 3 4 179.974
13 7 3 8 0.026
12 8 3 4 179.974
12 8 3 7 0.026
10 9 2 1 179.974
11 9 2 1 0.026
6 10 9 2 179.974
6 10 9 11 0.026
5 11 9 2 179.974
5 11 9 10 0.026
14 12 8 3 0.026
14 13 7 3 0.026
15 14 12 8 179.974
13 14 12 8 0.026
16 15 14 12 179.974
16 15 14 13 0.026
19 16 15 14 179.974
21 17 18 20 179.974
17 18 20 19 179.974
20 19 16 15 179.974
18 20 19 16 0.026
10 6 4 3 179.974
10 6 4 5 0.026
7 13 14 12 0.026
7 13 14 15 179.974
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