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83878-00-6 | 1,4:5,8-Dimethanotriphenylene,1,2,3,4,5,6,7,8,13,13,14,14-dodecachloro-1,4,4a,4b,5,8,8a,12b-octahydro-10-nitro-
CAS No: 83878-00-6 Catalog No: AG004VGK MDL No:
Product Description
Catalog Number:
AG004VGK
Chemical Name:
1,4:5,8-Dimethanotriphenylene,1,2,3,4,5,6,7,8,13,13,14,14-dodecachloro-1,4,4a,4b,5,8,8a,12b-octahydro-10-nitro-
CAS Number:
83878-00-6
Molecular Formula:
C20H7Cl12NO2
Molecular Weight:
718.7111
IUPAC Name:
1,4,5,6,7,16,17,18,19,19,20,20-dodecachloro-11-nitrohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9(14),10,12,17-pentaene
InChI:
InChI=1S/C20H7Cl12NO2/c21-11-13(23)17(27)9-7(15(11,25)19(17,29)30)5-2-1-4(33(34)35)3-6(5)8-10(9)18(28)14(24)12(22)16(8,26)20(18,31)32/h1-3,7-10H
InChI Key:
MHPJVBXNJRHGKU-UHFFFAOYSA-N
SMILES:
ClC1=C(Cl)C(C(=C1Cl)Cl)(Cl)Cl.ClC1=C(Cl)C(C(=C1Cl)Cl)(Cl)Cl.[O-][N+](=O)c1ccc2c(c1)cccc2
EC Number:
281-166-3
Properties
Complexity:
1150
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
718.665g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
718.681g/mol
Monoisotopic Mass:
712.674g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
45.8A^2
Undefined Atom Stereocenter Count:
8
Undefined Bond Stereocenter Count:
0
XLogP3:
7.7
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