|
4,4'-Bis(3-aminophenoxy)biphenyl |
|
|
|
ID: API-28833 CAS:105112-76-3 Supplier:APIchem SMILES:Nc1cc(OC2(CC=C(C=C2)c2ccccc2)Oc2cccc(N)c2)ccc1 ChemMol.com FORMULA: C24H22N2O2
MASS: 370.4437
EXACT MASS: 370.1681280
INTERATOMIC DISTANCES
N 1 C 2 C 3 C 4 O 5 C 6
------------------------------------------------------------------
N 1 0.0000
C 2 0.8250 0.0000
C 3 1.4290 0.8250 0.0000
C 4 2.1828 1.4290 0.8250 0.0000
O 5 2.8579 2.1828 1.4290 0.8250 0.0000
C 6 2.9746 2.4750 1.6500 1.4289 0.8249 0.0000
C 7 3.0323 2.7414 1.9687 2.0586 1.6249 0.8250
C 8 3.8249 3.5657 2.7920 2.8145 2.2460 1.4290
C 9 4.4406 4.0649 3.2499 3.0673 2.3428 1.6501
C 10 4.4013 3.8902 3.0673 2.6856 1.8785 1.4290
C 11 3.7331 3.1519 2.3428 1.8785 1.0605 0.8250
C 12 5.2149 4.8748 4.0648 3.8901 3.1518 2.4750
C 13 5.4391 5.2149 4.4405 4.4012 3.7331 2.9746
C 14 6.2532 6.0397 5.2651 5.2094 4.5193 3.7807
C 15 6.7995 6.5061 5.7035 5.5378 4.7865 4.1251
C 16 6.6215 6.2368 5.4162 5.1410 4.3484 3.7807
C 17 5.8588 5.4419 4.6185 4.3200 3.5243 2.9746
O 18 2.1560 1.7230 0.9191 1.0986 1.0606 0.8250
C 19 2.0054 1.9029 1.3166 1.8371 1.8786 1.4290
C 20 1.3652 1.5831 1.3776 2.1405 2.4526 2.1828
C 21 1.8107 2.2804 2.1973 2.9650 3.2344 2.8579
C 22 2.6175 3.0015 2.7558 3.4342 3.5244 2.9747
C 23 3.0015 3.1818 2.7258 3.2537 3.1519 2.4751
N 24 3.8241 3.9969 3.4983 3.9536 3.7331 2.9746
C 25 2.7558 2.7258 2.1212 2.5253 2.3428 1.6500
C 26 2.4750 1.6500 1.4290 0.8250 1.4290 2.1827
C 27 2.1828 1.4290 1.6501 1.4290 2.1828 2.8579
C 28 1.4290 0.8250 1.4290 1.6501 2.4751 2.9746
C 7 C 8 C 9 C 10 C 11 C 12
------------------------------------------------------------------
C 7 0.0000
C 8 0.8250 0.0000
C 9 1.4290 0.8251 0.0000
C 10 1.6500 1.4290 0.8250 0.0000
C 11 1.4289 1.6500 1.4290 0.8250 0.0000
C 12 2.1827 1.4289 0.8249 1.4289 2.1827 0.0000
C 13 2.4750 1.6500 1.4289 2.1827 2.8578 0.8249
C 14 3.3000 2.4750 2.1827 2.8579 3.5961 1.4290
C 15 3.7807 2.9746 2.4750 2.9746 3.7807 1.6501
C 16 3.5962 2.8580 2.1828 2.4750 3.3000 1.4291
C 17 2.8579 2.1828 1.4289 1.6500 2.4750 0.8251
O 18 1.0606 1.8786 2.3429 2.2460 1.6249 3.1519
C 19 1.0986 1.8370 2.5254 2.6856 2.2460 3.2537
C 20 1.9218 2.6275 3.3445 3.5010 3.0077 4.0543
C 21 2.4118 2.9649 3.7571 4.0579 3.6731 4.3739
C 22 2.3356 2.6739 3.4983 3.9537 3.7332 3.9968
C 23 1.7231 1.9029 2.7258 3.2538 3.1519 3.1818
N 24 2.1560 2.0053 2.7557 3.4342 3.5243 3.0014
C 25 0.9191 1.3165 2.1212 2.5253 2.3428 2.7257
C 26 2.8705 3.6008 3.7705 3.2774 2.4526 4.5808
C 27 3.4466 4.2290 4.4920 4.0579 3.2344 5.3127
C 28 3.3937 4.2141 4.6186 4.3201 3.5243 5.4419
C 13 C 14 C 15 C 16 C 17 O 18
------------------------------------------------------------------
C 13 0.0000
C 14 0.8250 0.0000
C 15 1.4290 0.8251 0.0000
C 16 1.6500 1.4290 0.8250 0.0000
C 17 1.4289 1.6500 1.4290 0.8250 0.0000
O 18 3.5243 4.3484 4.7865 4.5194 3.7332 0.0000
C 19 3.4342 4.2480 4.8052 4.6780 3.9537 0.8251
C 20 4.1723 4.9702 5.5702 5.4824 4.7709 1.4290
C 21 4.3385 5.0873 5.7661 5.7928 5.1476 2.1828
C 22 3.8241 4.5169 5.2472 5.3744 4.8068 2.4751
C 23 3.0015 3.7074 4.4268 4.5510 3.9969 2.1828
N 24 2.6175 3.2105 3.9903 4.2521 3.8240 2.8579
C 25 2.7557 3.5448 4.1683 4.1485 3.4982 1.4290
C 26 5.1479 5.9423 6.2132 5.7521 4.9272 1.9217
C 27 5.8291 6.6384 6.9573 6.5307 5.7062 2.4119
C 28 5.8588 6.6821 7.0899 6.7495 5.9354 2.3356
C 19 C 20 C 21 C 22 C 23 N 24
------------------------------------------------------------------
C 19 0.0000
C 20 0.8250 0.0000
C 21 1.4289 0.8250 0.0000
C 22 1.6500 1.4289 0.8249 0.0000
C 23 1.4289 1.6500 1.4289 0.8250 0.0000
N 24 2.1827 2.4750 2.1827 1.4290 0.8250 0.0000
C 25 0.8250 1.4290 1.6500 1.4290 0.8250 1.4289
C 26 2.6275 2.8062 3.6231 4.1724 4.0544 4.7709
C 27 2.9651 2.9126 3.6741 4.3386 4.3740 5.1477
C 28 2.6740 2.4081 3.0880 3.8241 3.9969 4.8068
C 25 C 26 C 27 C 28
--------------------------------------------
C 25 0.0000
C 26 3.3445 0.0000
C 27 3.7572 0.8250 0.0000
C 28 3.4984 1.4290 0.8250 0.0000
ATOMIC CHARGES
N 1 -0.1279534955
C 2 0.0921126516
C 3 0.0550720593
C 4 0.1438332899
O 5 -0.4449365809
C 6 0.2932491088
C 7 0.1146758129
C 8 -0.0182152301
C 9 -0.0040964831
C 10 0.0023326063
C 11 0.0563649803
C 12 -0.0003162124
C 13 -0.0000099862
C 14 -0.0000001237
C 15 -0.0000000010
C 16 -0.0000001237
C 17 -0.0000099862
O 18 -0.4449365809
C 19 0.1438332899
C 20 0.0371279693
C 21 0.0044976508
C 22 0.0182592747
C 23 0.0921126516
N 24 -0.1279534955
C 25 0.0550720593
C 26 0.0371279693
C 27 0.0044976508
C 28 0.0182592747
BOND ANGLES
28 2 3 Car Car Car 120.002
2 3 4 Car Car Car 119.999
26 4 5 Car Car O3 120.002
4 5 6 Car O3 C3 119.999
11 6 7 C2 C3 C3 119.997
6 7 8 C3 C3 C2 120.004
18 6 7 O3 C3 C3 79.999
6 7 8 C3 C3 C2 120.004
12 9 10 Car C2 C2 120.003
9 10 11 C2 C2 C2 119.997
7 6 11 C3 C3 C2 119.997
18 6 11 O3 C3 C2 160.004
10 9 12 C2 C2 Car 120.003
9 12 13 C2 Car Car 120.007
9 12 17 C2 Car Car 119.998
17 12 13 Car Car Car 119.995
12 13 14 Car Car Car 120.008
13 12 17 Car Car Car 119.995
7 6 18 C3 C3 O3 79.999
6 18 19 C3 O3 Car 120.000
11 6 18 C2 C3 O3 160.004
6 18 19 C3 O3 Car 120.000
25 19 20 Car Car Car 120.004
19 20 21 Car Car Car 119.997
25 23 24 Car Car Npl 119.990
24 23 25 Npl Car Car 119.990
20 19 25 Car Car Car 120.004
5 4 26 O3 Car Car 120.002
4 26 27 Car Car Car 120.002
3 2 28 Car Car Car 120.002
TORSION ANGLES
1 2 3 4 179.974
28 2 3 4 0.026
2 3 4 5 179.974
2 3 4 26 0.026
3 4 5 6 0.026
26 4 5 6 179.974
4 5 6 7 0.026
4 5 6 11 179.974
4 5 6 18 0.026
5 6 7 8 179.974
11 6 7 8 0.026
18 6 7 8 179.974
6 7 8 9 0.026
7 8 9 10 0.026
7 8 9 12 179.974
8 9 10 11 0.026
12 9 10 11 179.974
9 10 11 6 0.026
5 6 11 10 179.974
7 6 11 10 0.026
18 6 11 10 179.974
8 9 12 13 0.026
8 9 12 17 179.974
10 9 12 13 179.974
10 9 12 17 0.026
9 12 13 14 179.974
17 12 13 14 0.026
12 13 14 15 0.026
13 14 15 16 0.026
14 15 16 17 0.026
15 16 17 12 0.026
9 12 17 16 179.974
13 12 17 16 0.026
5 6 18 19 179.974
7 6 18 19 0.026
11 6 18 19 179.974
6 18 19 20 179.974
6 18 19 25 0.026
18 19 20 21 179.974
25 19 20 21 0.026
19 20 21 22 0.026
20 21 22 23 0.026
21 22 23 24 179.974
21 22 23 25 0.026
22 23 25 19 0.026
24 23 25 19 179.974
18 19 25 23 179.974
20 19 25 23 0.026
3 4 26 27 0.026
5 4 26 27 179.974
4 26 27 28 0.026
26 27 28 2 0.026
1 2 28 27 179.974
3 2 28 27 0.026
|