3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
35 37 0 0 0 0 0 0 0999 V2000
0.0318 -0.0033 0.6524 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4788 -0.0863 0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8165 -1.2402 0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6681 1.3250 0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4369 0.4615 1.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8472 -2.2881 1.1604 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6407 1.7935 1.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8740 -0.7112 -0.8827 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4924 -1.2229 -0.9098 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2789 1.9626 -0.8609 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7901 0.3842 0.8235 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6125 -3.4048 0.8243 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2729 2.9920 0.7965 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2270 -0.7886 -1.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2579 -2.3394 -1.2457 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9108 3.1613 -1.1917 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1851 -0.2407 -0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3179 -3.4305 -0.3787 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9078 3.6760 -0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0209 -0.0013 1.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1453 0.9544 2.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2984 -2.2762 2.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9312 1.2654 2.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1605 -1.1365 -1.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4520 -0.4012 -1.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4804 1.5831 -1.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5361 0.8116 1.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6584 -4.2548 1.4989 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0499 3.3923 1.4412 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5349 -1.2720 -2.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8036 -2.3618 -2.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6294 3.6924 -2.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2386 -0.2998 -0.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9127 -4.3005 -0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4008 4.6087 -0.6212 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 20 1 0 0 0 0
2 5 2 0 0 0 0
2 8 1 0 0 0 0
3 6 2 0 0 0 0
3 9 1 0 0 0 0
4 7 2 0 0 0 0
4 10 1 0 0 0 0
5 11 1 0 0 0 0
5 21 1 0 0 0 0
6 12 1 0 0 0 0
6 22 1 0 0 0 0
7 13 1 0 0 0 0
7 23 1 0 0 0 0
8 14 2 0 0 0 0
8 24 1 0 0 0 0
9 15 2 0 0 0 0
9 25 1 0 0 0 0
10 16 2 0 0 0 0
10 26 1 0 0 0 0
11 17 2 0 0 0 0
11 27 1 0 0 0 0
12 18 2 0 0 0 0
12 28 1 0 0 0 0
13 19 2 0 0 0 0
13 29 1 0 0 0 0
14 17 1 0 0 0 0
14 30 1 0 0 0 0
15 18 1 0 0 0 0
15 31 1 0 0 0 0
16 19 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
benzhydrylbenzene
4.2 InChI
InChI=1S/C19H16/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,19H
4.3 InChIKey
AAAQKTZKLRYKHR-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=CC=C3
4.5 Isomeric SMILES
-
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
