[1,1'-BIPHENYL]-4-CARBOXAMIDE, N-(9,10-DIHYDRO-9,10-DIOXO-2-ANTHRACENYL)-4'-[[4'-(6,11-DIHYDRO-6,11-DIOXOANTHRA[2,1-D]OXAZOL-2-YL)[1,1'-BIPHENYL]-4-YL]AZO]-

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1071408

Structure

InChI Key FMRNNSYWICBJSS-UHFFFAOYSA-N
Smiles O=C(Nc1ccc2C(=O)c3c(cccc3)C(=O)c2c1)c1ccc(cc1)c1ccc(cc1)N=Nc1ccc(cc1)c1ccc(cc1)c1nc2ccc3C(=O)c4c(cccc4)C(=O)c3c2o1
InChI
InChI=1S/C54H30N4O6/c59-48-39-5-1-2-6-40(39)50(61)45-29-38(25-26-43(45)48)55-53(63)34-13-9-30(10-14-34)32-17-21-36(22-18-32)57-58-37-23-19-33(20-24-37)31-11-15-35(16-12-31)54-56-46-28-27-44-47(52(46)64-54)51(62)42-8-4-3-7-41(42)49(44)60/h1-29H,(H,55,63)

Physicochemical Descriptors

Property Name Value
Molecular Formula C54H30N4O6
Molecular Weight 830.22
AlogP 12.43
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 151.62
Heavy Atoms 64.0

Cross References

Resources Reference
CAS NUMBER 68310-03-2
NORMAN SUSDAT
PubChem 16131146
ChemSpider 17287858.0
CONTENTS