2-NAPHTHALENECARBOXAMIDE, N,N'-(3,3'-DICHLORO[1,1'-BIPHENYL]-4,4'-DIYL)BIS[4-[(2-CHLOROPHENYL)AZO]-3-HYDROXY-

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8063755

Structure

InChI Key XJAFNUYWDPNWST-UHFFFAOYSA-N
Smiles Clc1ccccc1N/N=C1/C(=O)C(=Cc2ccccc12)C(=O)Nc1c(Cl)cc(cc1)c1cc(Cl)c(NC(=O)C2=Cc3ccccc3/C(=N/Nc3ccccc3Cl)/C2=O)cc1
InChI
InChI=1S/C46H28Cl4N6O4/c47-33-13-5-7-15-39(33)53-55-41-29-11-3-1-9-27(29)21-31(43(41)57)45(59)51-37-19-17-25(23-35(37)49)26-18-20-38(36(50)24-26)52-46(60)32-22-28-10-2-4-12-30(28)42(44(32)58)56-54-40-16-8-6-14-34(40)48/h1-24,53-54H,(H,51,59)(H,52,60)/b55-41-,56-42+

Physicochemical Descriptors

Property Name Value
Molecular Formula C46H28Cl4N6O4
Molecular Weight 868.09
AlogP 12.11
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 9.0
Polar Surface Area 148.1
Heavy Atoms 60.0

Cross References

Resources Reference
CAS NUMBER 5280-74-0
NORMAN SUSDAT
PubChem 160780
ChemSpider 21172129.0
CONTENTS