3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
20 21 0 0 0 0 0 0 0999 V2000
0.7377 2.3863 1.3911 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.7375 2.3864 -1.3910 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.4278 -0.6773 2.5116 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.3212 1.8156 -1.6371 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.4278 -0.6772 -2.5116 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.3212 1.8155 1.6372 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.3633 -2.4553 1.8107 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.0213 -0.9518 -0.6914 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.3633 -2.4552 -1.8108 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.0213 -0.9517 0.6914 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.6376 0.8856 0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6376 0.8857 -0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7439 -0.3219 1.3293 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8940 0.7211 -0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7439 -0.3218 -1.3293 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8940 0.7211 0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8494 -1.0247 1.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5629 -0.3777 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8494 -1.0247 -1.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5629 -0.3777 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
2 12 1 0 0 0 0
3 13 1 0 0 0 0
4 14 1 0 0 0 0
5 15 1 0 0 0 0
6 16 1 0 0 0 0
7 17 1 0 0 0 0
8 18 1 0 0 0 0
9 19 1 0 0 0 0
10 20 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
13 17 2 0 0 0 0
14 18 2 0 0 0 0
15 19 2 0 0 0 0
16 20 2 0 0 0 0
17 18 1 0 0 0 0
19 20 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1,2,3,4,5-pentachloro-5-(1,2,3,4,5-pentachlorocyclopenta-2,4-dien-1-yl)cyclopenta-1,3-diene
4.2 InChI
InChI=1S/C10Cl10/c11-1-2(12)6(16)9(19,5(1)15)10(20)7(17)3(13)4(14)8(10)18
4.3 InChIKey
LWLJUMBEZJHXHV-UHFFFAOYSA-N
4.4 Canonical SMILES
C1(=C(C(C(=C1Cl)Cl)(C2(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl
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)