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116-96-1 | [3,3'-Bi-7H-benz[de]anthracene]-7,7'-dione
CAS No: 116-96-1 Catalog No: AG000BDF MDL No:
Product Description
Catalog Number:
AG000BDF
Chemical Name:
[3,3'-Bi-7H-benz[de]anthracene]-7,7'-dione
CAS Number:
116-96-1
Molecular Formula:
C34H18O2
Molecular Weight:
458.5055
IUPAC Name:
3-(7-oxobenzo[a]phenalen-3-yl)benzo[b]phenalen-7-one
InChI:
InChI=1S/C34H18O2/c35-33-27-9-3-1-7-19(27)25-17-15-21(23-11-5-13-29(33)31(23)25)22-16-18-26-20-8-2-4-10-28(20)34(36)30-14-6-12-24(22)32(26)30/h1-18H
InChI Key:
ZSNLOGRWRVNZRH-UHFFFAOYSA-N
SMILES:
O=C1c2ccccc2c2c3c1cccc3c(cc2)c1ccc2c3c1cccc3C(=O)c1c2cccc1
EC Number:
204-166-7
UNII:
V3B35MQ834
NSC Number:
82340
Properties
Complexity:
820
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
458.131g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
458.516g/mol
Monoisotopic Mass:
458.131g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
34.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
8.3
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