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

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8063884

Structure

InChI Key KLBVIRPOVIVOLL-UHFFFAOYSA-N
Smiles O=C(NC=1C=CC=CC1OC)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=CC8OC)C(OC)=C5)=C2O
InChI
InChI=1/C50H40N6O8/c1-61-41-19-11-9-17-37(41)51-49(59)35-25-31-13-5-7-15-33(31)45(47(35)57)55-53-39-23-21-29(27-43(39)63-3)30-22-24-40(44(28-30)64-4)54-56-46-34-16-8-6-14-32(34)26-36(48(46)58)50(60)52-38-18-10-12-20-42(38)62-2/h5-28,57-58H,1-4H3,(H,51,59)(H,52,60)

Physicochemical Descriptors

Property Name Value
Molecular Formula C50H40N6O8
Molecular Weight 852.29
AlogP 13.21
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 13.0
Polar Surface Area 192.0
Heavy Atoms 64.0

Cross References

Resources Reference
CAS NUMBER 5437-88-7
NORMAN SUSDAT
CONTENTS