4-[(2,5-DICHLOROPHENYL)AZO]-N-[4-[[4-[[[4-[(2,5-DICHLOROPHENYL)AZO]-3-HYDROXY-2-NAPHTHYL]CARBONYL]AMINO]BENZOYL]AMINO]PHENYL]-3-HYDROXYNAPHTHALENE-2-CARBOXAMIDE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9072650

Structure

InChI Key KBJVUVWQWIQQPG-UHFFFAOYSA-N
Smiles O=C(NC1=CC=C(C=C1)NC(=O)C2=CC=3C=CC=CC3C(N=NC4=CC(Cl)=CC=C4Cl)=C2O)C5=CC=C(C=C5)NC(=O)C6=CC=7C=CC=CC7C(N=NC8=CC(Cl)=CC=C8Cl)=C6O
InChI
InChI=1/C47H29Cl4N7O5/c48-28-11-19-37(50)39(23-28)55-57-41-33-7-3-1-5-26(33)21-35(43(41)59)46(62)53-30-13-9-25(10-14-30)45(61)52-31-15-17-32(18-16-31)54-47(63)36-22-27-6-2-4-8-34(27)42(44(36)60)58-56-40-24-29(49)12-20-38(40)51/h1-24,59-60H,(H,52,61)(H,53,62)(H,54,63)

Physicochemical Descriptors

Property Name Value
Molecular Formula C47H29Cl4N7O5
Molecular Weight 911.1
AlogP 14.99
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 10.0
Polar Surface Area 180.69
Heavy Atoms 63.0

Cross References

Resources Reference
CAS NUMBER 72927-73-2
NORMAN SUSDAT
CONTENTS