[1,1'-BIPHENYL]-4-CARBOXAMIDE, 4'-[[4'-[[[5-(BENZOYLAMINO)-9,10-DIHYDRO-9,10-DIOXO-1-ANTHRACENYL]AMINO]CARBONYL][1,1'-BIPHENYL]-4-YL]AZO]-N-(9,10-DIHYDRO-9,10-DIOXO-1-ANTHRACENYL)-

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8071772

Structure

InChI Key NNTKWSQGSXAZPC-UHFFFAOYSA-N
Smiles O=C(Nc1cccc2c1C(=O)c1cccc(NC(=O)c3ccc(cc3)c3ccc(cc3)N=Nc3ccc(cc3)c3ccc(cc3)C(=O)Nc3c4C(=O)c5c(cccc5)C(=O)c4ccc3)c1C2=O)c1ccccc1
InChI
InChI=1S/C61H37N5O7/c67-55-44-11-4-5-12-45(44)56(68)52-46(55)13-6-16-49(52)63-60(72)40-23-19-35(20-24-40)37-27-31-42(32-28-37)65-66-43-33-29-38(30-34-43)36-21-25-41(26-22-36)61(73)64-51-18-8-15-48-54(51)58(70)47-14-7-17-50(53(47)57(48)69)62-59(71)39-9-2-1-3-10-39/h1-34H,(H,62,71)(H,63,72)(H,64,73)/b66-65+

Physicochemical Descriptors

Property Name Value
Molecular Formula C61H37N5O7
Molecular Weight 951.27
AlogP 13.13
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 10.0
Polar Surface Area 183.79
Heavy Atoms 73.0

Cross References

Resources Reference
CAS NUMBER 68834-01-5
NORMAN SUSDAT
PubChem 102438176
ChemSpider 17287973.0
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