BENZAMIDE, N,N'-[(9,10-DIHYDRO-9,10-DIOXO-1,4-ANTHRACENEDIYL)BIS[IMINO(9,10-DIHYDRO-9,10-DIOXO-5,1-ANTHRACENEDIYL)]]BIS-

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID2069496

Structure

InChI Key LRYVEFGQDRLDPG-UHFFFAOYSA-N
Smiles O=C(Nc1cccc2c1C(=O)c1c(c(Nc3ccc(Nc4cccc5c4C(=O)c4c(c(NC(=O)c6ccccc6)ccc4)C5=O)c4c3C(=O)c3c(cccc3)C4=O)ccc1)C2=O)c1ccccc1
InChI
InChI=1S/C56H32N4O8/c61-49-31-17-7-8-18-32(31)50(62)48-42(58-38-24-10-20-34-44(38)52(64)36-22-12-26-40(46(36)54(34)66)60-56(68)30-15-5-2-6-16-30)28-27-41(47(48)49)57-37-23-9-19-33-43(37)51(63)35-21-11-25-39(45(35)53(33)65)59-55(67)29-13-3-1-4-14-29/h1-28,57-58H,(H,59,67)(H,60,68)

Physicochemical Descriptors

Property Name Value
Molecular Formula C56H32N4O8
Molecular Weight 888.22
AlogP 10.77
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 191.66
Heavy Atoms 68.0

Cross References

Resources Reference
CAS NUMBER 61791-80-8
NORMAN SUSDAT
PubChem 16131274
ChemSpider 17287984.0
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