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Home > Nitro Compounds > 86689-94-3
86689-94-3 | 2,5-Cyclohexadiene-1,4-dione,2,2'-(nitro-1,8-pyrenediyl)bis- (9CI)
CAS No: 86689-94-3 Catalog No: AG004OAQ MDL No:
Product Description
Catalog Number:
AG004OAQ
Chemical Name:
2,5-Cyclohexadiene-1,4-dione,2,2'-(nitro-1,8-pyrenediyl)bis- (9CI)
CAS Number:
86689-94-3
Molecular Formula:
C28H13NO6
Molecular Weight:
459.4059
IUPAC Name:
2-[8-(3,6-dioxocyclohexa-1,4-dien-1-yl)-7-nitropyren-1-yl]cyclohexa-2,5-diene-1,4-dione
InChI:
InChI=1S/C28H13NO6/c30-16-4-9-24(32)21(12-16)18-6-3-14-1-2-15-11-23(29(34)35)28(22-13-17(31)5-10-25(22)33)20-8-7-19(18)26(14)27(15)20/h1-13H
InChI Key:
IZBZDGULYZMIEN-UHFFFAOYSA-N
SMILES:
O=C1C=CC(=O)C(=C1)c1ccc2c3c1ccc1c3c(cc2)cc(c1C1=CC(=O)C=CC1=O)[N+](=O)[O-]
Properties
Complexity:
1150
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
459.074g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
459.413g/mol
Monoisotopic Mass:
459.074g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
114A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.4
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