3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
42 44 0 0 0 0 0 0 0999 V2000
1.5300 -2.3060 2.7363 O 0 5 0 0 0 0 0 0 0 0 0 0
1.3271 3.2450 -1.5690 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.4059 -1.3530 2.3326 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5482 2.5295 -0.6800 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5523 -0.6536 0.7331 O 0 5 0 0 0 0 0 0 0 0 0 0
5.4893 1.0801 -0.6120 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6182 0.0332 0.0272 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6518 0.5981 0.8485 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8346 -1.4291 2.1729 N 0 3 0 0 0 0 0 0 0 0 0 0
0.6925 2.4507 -0.8365 N 0 3 0 0 0 0 0 0 0 0 0 0
4.9190 0.2512 0.1375 N 0 3 0 0 0 0 0 0 0 0 0 0
0.7424 0.5117 0.6707 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1257 -0.8760 -0.9964 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9760 0.2971 0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4765 -0.4858 1.3217 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4063 1.4223 -0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8576 -0.5716 1.1454 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7873 1.3364 -0.3348 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5131 0.3394 0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8906 -0.3772 -2.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9371 -0.6889 0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9178 -2.1903 -0.6574 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3576 1.5436 0.7988 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4176 -1.2485 -3.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2800 -0.4285 0.3536 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4448 -3.0614 -1.6387 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7004 1.8041 1.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1947 -2.5905 -2.9276 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6615 0.8180 0.8497 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9174 0.6011 1.8314 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4274 -1.3475 1.6514 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3028 2.0441 -0.9798 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0790 0.6595 -2.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6760 -1.6721 -0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1466 -2.5849 0.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6347 2.3329 0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2274 -0.8829 -4.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0285 -1.1964 0.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2807 -4.1086 -1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9980 2.7746 1.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1706 -3.2696 -3.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7069 1.0208 1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
2 10 1 0 0 0 0
3 9 2 0 0 0 0
4 10 2 0 0 0 0
5 11 1 0 0 0 0
6 11 2 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 12 1 0 0 0 0
8 30 1 0 0 0 0
9 15 1 0 0 0 0
10 16 1 0 0 0 0
11 19 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 20 2 0 0 0 0
13 22 1 0 0 0 0
14 21 2 0 0 0 0
14 23 1 0 0 0 0
15 17 1 0 0 0 0
16 18 2 0 0 0 0
17 19 2 0 0 0 0
17 31 1 0 0 0 0
18 19 1 0 0 0 0
18 32 1 0 0 0 0
20 24 1 0 0 0 0
20 33 1 0 0 0 0
21 25 1 0 0 0 0
21 34 1 0 0 0 0
22 26 2 0 0 0 0
22 35 1 0 0 0 0
23 27 2 0 0 0 0
23 36 1 0 0 0 0
24 28 2 0 0 0 0
24 37 1 0 0 0 0
25 29 2 0 0 0 0
25 38 1 0 0 0 0
26 28 1 0 0 0 0
26 39 1 0 0 0 0
27 29 1 0 0 0 0
27 40 1 0 0 0 0
28 41 1 0 0 0 0
29 42 1 0 0 0 0
M CHG 6 1 -1 2 -1 5 -1 9 1 10 1 11 1
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1,1-diphenyl-2-(2,4,6-trinitrophenyl)hydrazine
4.2 InChI
InChI=1S/C18H13N5O6/c24-21(25)15-11-16(22(26)27)18(17(12-15)23(28)29)19-20(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-12,19H
4.3 InChIKey
WCBPJVKVIMMEQC-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)N(C2=CC=CC=C2)NC3=C(C=C(C=C3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
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)
