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

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6064957

Structure

InChI Key FUWKVWMULKARSR-UHFFFAOYSA-N
Smiles O=C(NC=1C=CC=CC1)C2=CC=3C=CC=CC3C(N=NC=4C=CC(=CC4OC)C5=CC=C(N=NC6=C(O)C(=CC=7C=CC=CC76)C(=O)NC=8C=CC=CC8)C(OC)=C5)=C2O
InChI
InChI=1/C48H36N6O6/c1-59-41-27-29(21-23-39(41)51-53-43-35-19-11-9-13-31(35)25-37(45(43)55)47(57)49-33-15-5-3-6-16-33)30-22-24-40(42(28-30)60-2)52-54-44-36-20-12-10-14-32(36)26-38(46(44)56)48(58)50-34-17-7-4-8-18-34/h3-28,55-56H,1-2H3,(H,49,57)(H,50,58)

Physicochemical Descriptors

Property Name Value
Molecular Formula C48H36N6O6
Molecular Weight 792.27
AlogP 13.19
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 11.0
Polar Surface Area 173.54
Heavy Atoms 60.0

Cross References

Resources Reference
CAS NUMBER 10127-03-4
NORMAN SUSDAT
CONTENTS