4',4'''-AZOBIS[N-[5-(BENZOYLAMINO)-9,10-DIHYDRO-9,10-DIOXO-1-ANTHRYL][1,1'-BIPHENYL]-4-CARBOXAMIDE]

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80883833

Structure

InChI Key WXNSNFJLYJBMBT-UHFFFAOYSA-N
Smiles O=C(NC1=CC=CC=2C(=O)C=3C(=CC=CC3C(=O)C12)NC(=O)C4=CC=C(C=C4)C5=CC=C(N=NC6=CC=C(C=C6)C7=CC=C(C=C7)C(=O)NC8=CC=CC=9C(=O)C=%10C(=CC=CC%10C(=O)C89)NC(=O)C=%11C=CC=CC%11)C=C5)C=%12C=CC=CC%12
InChI
InChI=1/C68H42N6O8/c75-61-51-17-9-21-55(59(51)63(77)49-15-7-19-53(57(49)61)69-65(79)43-11-3-1-4-12-43)71-67(81)45-27-23-39(24-28-45)41-31-35-47(36-32-41)73-74-48-37-33-42(34-38-48)40-25-29-46(30-26-40)68(82)72-56-22-10-18-52-60(56)64(78)50-16-8-20-54(58(50)62(52)76)70-66(80)44-13-5-2-6-14-44/h1-38H,(H,69,79)(H,70,80)(H,71,81)(H,72,82)

Physicochemical Descriptors

Property Name Value
Molecular Formula C68H42N6O8
Molecular Weight 1070.31
AlogP 14.76
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 12.0
Polar Surface Area 216.38
Heavy Atoms 82.0

Cross References

Resources Reference
CAS NUMBER 2379-76-2
NORMAN SUSDAT
CONTENTS