|
2,5-Bis(1-naphthyl)-1,3,4-oxadiazole |
|
|
|
ID: API-42774 CAS:905-62-4 Supplier:APIchem SMILES:o1c(nnc1c1c2c(ccc1)cccc2)c1c2c(ccc1)cccc2 ChemMol.com FORMULA: C22H14N2O
MASS: 322.3594
EXACT MASS: 322.1106131
INTERATOMIC DISTANCES
O 1 N 2 N 3 C 4 C 5 C 6
------------------------------------------------------------------
O 1 0.0000
N 2 1.6180 0.0000
N 3 1.6180 0.9999 0.0000
C 4 2.0886 3.3317 2.6767 0.0000
C 5 2.6767 2.0886 3.0608 4.7650 0.0000
C 6 1.7820 2.5876 1.7820 1.0000 4.3155 0.0000
C 7 1.7820 1.7821 2.5876 3.8543 0.9999 3.5202
C 8 3.0883 4.2636 3.5129 1.0000 5.7644 1.7320
C 9 3.5128 3.0884 4.0554 5.5850 1.0000 5.2268
C 10 1.0000 1.6180 1.0000 1.7320 3.3318 1.0000
C 11 0.9999 1.0000 1.6180 3.0608 1.7321 2.5876
C 12 2.6767 3.0608 2.0886 1.7320 5.0064 1.0000
C 13 2.0885 2.6767 3.3317 3.9359 1.7320 3.8542
C 14 1.8211 3.3731 3.0020 1.0417 4.3622 1.7603
C 15 3.0019 1.8212 2.8033 5.0058 1.0417 4.3689
C 16 3.6779 4.5663 3.6779 1.7320 6.2983 2.0000
C 17 3.6779 3.6779 4.5663 5.6417 1.7320 5.4574
C 18 3.7453 5.1014 4.4410 1.7761 6.3879 2.6903
C 19 4.4409 3.7452 4.7439 6.5284 1.7760 6.0894
C 20 3.5129 4.0553 3.0883 2.0000 5.9655 1.7320
C 21 3.0883 3.5129 4.2636 4.8968 2.0000 4.8529
C 22 2.7787 4.3741 4.0434 1.8002 5.1394 2.7088
C 23 4.0433 2.7787 3.7149 6.0336 1.8002 5.3607
C 24 3.6211 5.1483 4.6626 2.0694 6.1134 3.0694
C 25 4.6625 3.6211 4.6014 6.7264 2.0693 6.1478
H 26 1.8744 2.8379 3.3268 3.4999 2.2901 3.5519
H 27 2.8378 2.8743 1.8744 2.2900 4.9151 1.4157
H 28 2.7264 1.3272 2.2627 4.6270 1.4559 3.9144
H 29 1.3273 2.9369 2.7265 1.4559 3.7627 1.8710
H 30 4.2849 4.2849 5.1830 6.2221 2.2900 6.0662
H 31 4.2849 5.1830 4.2849 2.2901 6.9150 2.6200
H 32 4.9558 4.3461 5.3424 7.0351 2.3299 6.6406
H 33 4.3461 5.6610 4.9559 2.3300 6.9985 3.1811
H 34 3.4493 4.0544 4.7469 5.0988 2.6200 5.1675
H 35 4.0543 4.4415 3.4493 2.6199 6.4191 2.2900
H 36 4.3778 2.9673 3.8238 6.2890 2.3593 5.5457
H 37 2.9673 4.5853 4.3779 2.3594 5.0956 3.2062
H 38 5.2713 4.1745 5.1392 7.3272 2.6892 6.7260
H 39 4.1745 5.7284 5.2714 2.6893 6.5950 3.6893
C 7 C 8 C 9 C 10 C 11 C 12
------------------------------------------------------------------
C 7 0.0000
C 8 4.8530 0.0000
C 9 1.7320 6.5827 0.0000
C 10 2.5877 2.6457 4.2636 0.0000
C 11 1.0001 4.0553 2.6458 1.6180 0.0000
C 12 4.3155 2.0000 5.9655 1.7320 3.3317 0.0000
C 13 1.0000 4.8968 2.0000 3.0608 1.7320 4.7650
C 14 3.3807 1.7761 5.0596 2.0073 2.8032 2.6799
C 15 1.7603 5.9806 1.7761 3.3732 2.0074 4.8810
C 16 5.4574 1.0000 7.1834 3.0000 4.5663 1.7320
C 17 2.0000 6.6152 1.0000 4.5663 3.0001 6.2983
C 18 5.4244 1.0417 7.1221 3.5081 4.7439 3.0416
C 19 2.6902 7.5284 1.0417 5.1014 3.5081 6.7527
C 20 5.2268 1.7320 6.9085 2.6457 4.2636 1.0000
C 21 1.7320 5.8380 1.7320 4.0554 2.6458 5.7643
C 22 4.1398 2.0694 5.7228 3.0490 3.7149 3.5322
C 23 2.7087 7.0006 2.0694 4.3741 3.0489 5.8031
C 24 5.1181 1.8002 6.7377 3.6691 4.6013 3.6767
C 25 3.0693 7.7159 1.8002 5.1483 3.6691 6.6811
H 26 1.4158 4.4275 2.6200 2.8743 1.8397 4.5095
H 27 4.3267 2.6199 5.9000 1.8396 3.3268 0.6200
H 28 1.8710 5.5773 2.3300 2.9369 1.7865 4.3511
H 29 2.7742 2.3300 4.4422 1.7865 2.2627 2.8620
H 30 2.6200 7.1868 1.4157 5.1830 3.6201 6.9150
H 31 6.0662 1.4158 7.7944 3.6200 5.1830 2.2901
H 32 3.1810 8.0340 1.4558 5.6610 4.0532 7.3317
H 33 6.0392 1.4559 7.7401 4.0532 5.3424 3.3912
H 34 2.2900 5.9977 2.2900 4.4416 3.1408 6.1141
H 35 5.7278 2.2900 7.3809 3.1407 4.7469 1.4158
H 36 3.2060 7.2306 2.6893 4.5853 3.4078 5.8896
H 37 4.1017 2.6893 5.5828 3.4079 3.8238 4.0814
H 38 3.6892 8.3135 2.3593 5.7284 4.2751 7.2261
H 39 5.5955 2.3594 7.1688 4.2751 5.1392 4.2806
C 13 C 14 C 15 C 16 C 17 C 18
------------------------------------------------------------------
C 13 0.0000
C 14 3.2247 0.0000
C 15 2.6798 4.8102 0.0000
C 16 5.6416 2.6903 6.3643 0.0000
C 17 1.7321 4.9568 2.6902 7.3244 0.0000
C 18 5.2878 2.0694 6.7304 1.7603 7.0187 0.0000
C 19 3.0416 6.0609 2.0693 8.0743 1.7603 8.1132
C 20 5.5849 3.0416 5.8764 1.0000 7.1834 2.6799
C 21 1.0000 4.1194 3.0415 6.6151 1.0000 6.1547
C 22 3.7680 1.0417 5.7007 3.0694 5.4600 1.8002
C 23 3.5321 5.8515 1.0416 7.3449 3.0693 7.7669
C 24 4.7997 1.8002 6.6070 2.7088 6.4992 1.0417
C 25 3.6766 6.4097 1.8002 8.1472 2.7087 8.4058
H 26 0.6200 2.7039 3.1709 5.2272 2.2901 4.7465
H 27 4.8923 3.1709 4.6632 2.2900 6.3265 3.6615
H 28 2.8620 4.5465 0.6200 5.8920 3.1811 6.3826
H 29 2.6096 0.6199 4.2587 3.1811 4.3414 2.6893
H 30 2.2901 5.5017 3.1851 7.9164 0.6200 7.5522
H 31 6.2221 3.1851 6.9834 0.6200 7.9164 1.8548
H 32 3.3912 6.5126 2.6892 8.6140 1.8710 8.5768
H 33 5.9071 2.6893 7.3194 1.8710 7.6376 0.6199
H 34 1.4158 4.2374 3.6615 6.8303 1.4158 6.2127
H 35 6.1386 3.6615 6.2525 1.4157 7.7042 3.1709
H 36 4.0813 6.1987 1.4558 7.4977 3.6893 8.0478
H 37 3.5894 1.4559 5.7536 3.6893 5.2181 2.3594
H 38 4.2805 7.0263 2.3593 8.7230 3.2061 9.0161
H 39 5.1982 2.3594 7.1374 3.2062 6.8633 1.4559
C 19 C 20 C 21 C 22 C 23 C 24
------------------------------------------------------------------
C 19 0.0000
C 20 7.7237 0.0000
C 21 2.6799 6.5827 0.0000
C 22 6.7536 3.6767 4.5315 0.0000
C 23 1.8001 6.8031 3.6766 6.7347 0.0000
C 24 7.7623 3.5322 5.5731 1.0416 7.6476 0.0000
C 25 1.0416 7.6765 3.5321 7.2081 1.0417 8.1757
H 26 3.6616 5.2621 1.4158 3.1735 4.0793 4.2108
H 27 6.6173 1.4158 5.8810 4.0793 5.5270 4.2811
H 28 2.6893 5.3506 3.3912 5.4919 1.4559 6.3452
H 29 5.4475 3.3912 3.5193 1.4559 5.2968 2.3593
H 30 1.8547 7.7944 1.4158 5.9468 3.4192 6.9884
H 31 8.6910 1.4158 7.1867 3.4192 7.9616 2.8838
H 32 0.6200 8.2949 2.8620 7.1506 2.3593 8.1736
H 33 8.7288 2.8620 6.7693 2.3593 8.3528 1.4559
H 34 3.1709 6.8817 0.6200 4.5096 4.2811 5.5432
H 35 8.1585 0.6200 7.1383 4.2811 7.1392 4.0793
H 36 2.3593 6.8861 4.2805 7.1219 0.6199 7.9988
H 37 6.6233 4.2806 4.2528 0.6200 6.7699 1.4558
H 38 1.4558 8.2244 4.0814 7.8280 1.4558 8.7946
H 39 8.2027 4.0814 5.9092 1.4558 8.1749 0.6200
C 25 H 26 H 27 H 28 H 29 H 30
------------------------------------------------------------------
C 25 0.0000
H 26 4.2811 0.0000
H 27 6.4532 4.7103 0.0000
H 28 2.3594 3.2668 4.0967 0.0000
H 29 5.8193 2.1043 3.2668 4.0362 0.0000
H 30 2.8837 2.8060 6.9465 3.7142 4.8918 0.0000
H 31 8.7670 5.7885 2.8059 6.5079 3.7142 8.5037
H 32 1.4558 4.0041 7.2134 3.3092 5.8943 1.7531
H 33 9.0086 5.3631 4.0041 6.9556 3.3092 8.1691
H 34 4.0792 1.6200 6.2804 4.0041 3.6689 1.6200
H 35 8.0495 5.8396 1.6200 5.7002 4.0041 8.3192
H 36 1.4559 4.6048 5.5550 1.6658 5.6705 4.0333
H 37 7.1589 2.9733 4.6048 5.6095 1.6658 5.6638
H 38 0.6199 4.8890 6.9715 2.8787 6.4376 3.2970
H 39 8.6634 4.5924 4.8890 6.9007 2.8788 7.3229
H 31 H 32 H 33 H 34 H 35 H 36
------------------------------------------------------------------
H 31 0.0000
H 32 9.2281 0.0000
H 33 1.7531 9.1952 0.0000
H 34 7.3798 3.2668 6.8169 0.0000
H 35 1.6199 8.7417 3.2668 7.4568 0.0000
H 36 8.1075 2.8787 8.6186 4.8890 7.1750 0.0000
H 37 4.0334 6.9772 2.8788 4.1555 4.8890 7.1986
H 38 9.3423 1.6657 9.6171 4.6047 8.5785 1.6657
H 39 3.2971 8.5880 1.6658 5.8210 4.6048 8.5455
H 37 H 38 H 39
---------------------------------
H 37 0.0000
H 38 7.7772 0.0000
H 39 1.6658 9.2833 0.0000
ATOMIC CHARGES
O 1 -0.4157485959
N 2 -0.1069314861
N 3 -0.1069314861
C 4 -0.0055967367
C 5 -0.0055967367
C 6 0.0461748621
C 7 0.0461748621
C 8 -0.0171537099
C 9 -0.0171537099
C 10 0.2492983115
C 11 0.2492983115
C 12 -0.0488424016
C 13 -0.0488424016
C 14 -0.0532998073
C 15 -0.0532998073
C 16 -0.0539901521
C 17 -0.0539901521
C 18 -0.0540097721
C 19 -0.0540097721
C 20 -0.0604452202
C 21 -0.0604452202
C 22 -0.0611466200
C 23 -0.0611466200
C 24 -0.0611660890
C 25 -0.0611660890
H 26 0.0625283987
H 27 0.0625283987
H 28 0.0623817638
H 29 0.0623817638
H 30 0.0623621594
H 31 0.0623621594
H 32 0.0623619349
H 33 0.0623619349
H 34 0.0617960444
H 35 0.0617960444
H 36 0.0617765221
H 37 0.0617765221
H 38 0.0617762962
H 39 0.0617762962
BOND ANGLES
11 1 10 Car O2 Car 108.001
10 1 11 Car O2 Car 108.001
11 2 3 Car Nar Nar 108.000
2 3 10 Nar Nar Car 108.001
3 2 11 Nar Nar Car 108.000
8 4 6 Car Car Car 120.001
4 6 10 Car Car Car 120.001
4 6 12 Car Car Car 119.999
14 4 6 Car Car Car 119.116
4 6 10 Car Car Car 120.001
4 6 12 Car Car Car 119.999
6 4 8 Car Car Car 120.001
4 8 16 Car Car Car 120.001
4 8 18 Car Car Car 120.884
14 4 8 Car Car Car 120.884
4 8 16 Car Car Car 120.001
4 8 18 Car Car Car 120.884
6 4 14 Car Car Car 119.116
4 14 22 Car Car Car 119.556
4 14 29 Car Car HC 120.218
8 4 14 Car Car Car 120.884
4 14 22 Car Car Car 119.556
4 14 29 Car Car HC 120.218
9 5 7 Car Car Car 120.000
5 7 11 Car Car Car 120.003
5 7 13 Car Car Car 120.003
15 5 7 Car Car Car 119.116
5 7 11 Car Car Car 120.003
5 7 13 Car Car Car 120.003
7 5 9 Car Car Car 120.000
5 9 17 Car Car Car 120.003
5 9 19 Car Car Car 120.880
15 5 9 Car Car Car 120.885
5 9 17 Car Car Car 120.003
5 9 19 Car Car Car 120.880
7 5 15 Car Car Car 119.116
5 15 23 Car Car Car 119.558
5 15 28 Car Car HC 120.219
9 5 15 Car Car Car 120.885
5 15 23 Car Car Car 119.558
5 15 28 Car Car HC 120.219
12 6 10 Car Car Car 120.001
10 6 12 Car Car Car 120.001
6 12 20 Car Car Car 120.001
6 12 27 Car Car HC 119.998
13 7 11 Car Car Car 119.994
11 7 13 Car Car Car 119.994
7 13 21 Car Car Car 119.997
7 13 26 Car Car HC 120.006
18 8 16 Car Car Car 119.116
8 16 20 Car Car Car 119.999
8 16 31 Car Car HC 120.001
16 8 18 Car Car Car 119.116
8 18 24 Car Car Car 119.556
8 18 33 Car Car HC 120.218
19 9 17 Car Car Car 119.118
9 17 21 Car Car Car 119.995
9 17 30 Car Car HC 119.999
17 9 19 Car Car Car 119.118
9 19 25 Car Car Car 119.563
9 19 32 Car Car HC 120.216
27 12 20 HC Car Car 120.002
12 20 35 Car Car HC 120.002
20 12 27 Car Car HC 120.002
26 13 21 HC Car Car 119.997
13 21 34 Car Car HC 120.002
21 13 26 Car Car HC 119.997
29 14 22 HC Car Car 120.225
14 22 24 Car Car Car 119.560
14 22 37 Car Car HC 120.215
22 14 29 Car Car HC 120.225
28 15 23 HC Car Car 120.223
15 23 25 Car Car Car 119.556
15 23 36 Car Car HC 120.218
23 15 28 Car Car HC 120.223
31 16 20 HC Car Car 120.001
16 20 35 Car Car HC 119.998
20 16 31 Car Car HC 120.001
30 17 21 HC Car Car 120.006
17 21 34 Car Car HC 119.996
21 17 30 Car Car HC 120.006
33 18 24 HC Car Car 120.225
18 24 39 Car Car HC 120.215
24 18 33 Car Car HC 120.225
32 19 25 HC Car Car 120.221
19 25 38 Car Car HC 120.226
25 19 32 Car Car HC 120.221
37 22 24 HC Car Car 120.225
22 24 39 Car Car HC 120.225
24 22 37 Car Car HC 120.225
36 23 25 HC Car Car 120.225
23 25 38 Car Car HC 120.216
25 23 36 Car Car HC 120.225
TORSION ANGLES
11 1 10 3 0.026
11 1 10 6 179.974
10 1 11 2 0.026
10 1 11 7 179.974
11 2 3 10 0.026
3 2 11 1 0.026
3 2 11 7 179.974
2 3 10 1 0.026
2 3 10 6 179.974
8 4 6 10 179.974
8 4 6 12 0.026
14 4 6 10 0.026
14 4 6 12 179.974
6 4 8 16 0.026
6 4 8 18 179.974
14 4 8 16 179.974
14 4 8 18 0.026
6 4 14 22 179.974
6 4 14 29 0.026
8 4 14 22 0.026
8 4 14 29 179.974
9 5 7 11 179.974
9 5 7 13 0.026
15 5 7 11 0.026
15 5 7 13 179.974
7 5 9 17 0.026
7 5 9 19 179.974
15 5 9 17 179.974
15 5 9 19 0.026
7 5 15 23 179.974
7 5 15 28 0.026
9 5 15 23 0.026
9 5 15 28 179.974
4 6 10 1 0.026
4 6 10 3 179.974
12 6 10 1 179.974
12 6 10 3 0.026
4 6 12 20 0.026
4 6 12 27 179.974
10 6 12 20 179.974
10 6 12 27 0.026
5 7 11 1 179.974
5 7 11 2 0.026
13 7 11 1 0.026
13 7 11 2 179.974
5 7 13 21 0.026
5 7 13 26 179.974
11 7 13 21 179.974
11 7 13 26 0.026
4 8 16 20 0.026
4 8 16 31 179.974
18 8 16 20 179.974
18 8 16 31 0.026
4 8 18 24 0.026
4 8 18 33 179.974
16 8 18 24 179.974
16 8 18 33 0.026
5 9 17 21 0.026
5 9 17 30 179.974
19 9 17 21 179.974
19 9 17 30 0.026
5 9 19 25 0.026
5 9 19 32 179.974
17 9 19 25 179.974
17 9 19 32 0.026
6 12 20 16 0.026
6 12 20 35 179.974
27 12 20 16 179.974
27 12 20 35 0.026
7 13 21 17 0.026
7 13 21 34 179.974
26 13 21 17 179.974
26 13 21 34 0.026
4 14 22 24 0.026
4 14 22 37 179.974
29 14 22 24 179.974
29 14 22 37 0.026
5 15 23 25 0.026
5 15 23 36 179.974
28 15 23 25 179.974
28 15 23 36 0.026
8 16 20 12 0.026
8 16 20 35 179.974
31 16 20 12 179.974
31 16 20 35 0.026
9 17 21 13 0.026
9 17 21 34 179.974
30 17 21 13 179.974
30 17 21 34 0.026
8 18 24 22 0.026
8 18 24 39 179.974
33 18 24 22 179.974
33 18 24 39 0.026
9 19 25 23 0.026
9 19 25 38 179.974
32 19 25 23 179.974
32 19 25 38 0.026
14 22 24 18 0.026
14 22 24 39 179.974
37 22 24 18 179.974
37 22 24 39 0.026
15 23 25 19 0.026
15 23 25 38 179.974
36 23 25 19 179.974
36 23 25 38 0.026
|