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Home > Nitro Compounds > 114288-80-1
114288-80-1 | Benzene, 1,1',1'',1'''-(1,4-dinitro-1,2,3,4-butanetetrayl)tetrakis- (9CI)
CAS No: 114288-80-1 Catalog No: AG000AZQ MDL No:
Product Description
Catalog Number:
AG000AZQ
Chemical Name:
Benzene, 1,1',1'',1'''-(1,4-dinitro-1,2,3,4-butanetetrayl)tetrakis- (9CI)
CAS Number:
114288-80-1
Molecular Formula:
C28H24N2O4
Molecular Weight:
452.5012
IUPAC Name:
(1,4-dinitro-1,3,4-triphenylbutan-2-yl)benzene
InChI:
InChI=1S/C28H24N2O4/c31-29(32)27(23-17-9-3-10-18-23)25(21-13-5-1-6-14-21)26(22-15-7-2-8-16-22)28(30(33)34)24-19-11-4-12-20-24/h1-20,25-28H
InChI Key:
NNYYNXFNCZADRI-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)C(C(C(C(c1ccccc1)[N+](=O)[O-])c1ccccc1)c1ccccc1)c1ccccc1
Properties
Complexity:
580
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
452.174g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
452.51g/mol
Monoisotopic Mass:
452.174g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
91.6A^2
Undefined Atom Stereocenter Count:
4
Undefined Bond Stereocenter Count:
0
XLogP3:
6.7
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