N,N'-((5,13-DIHYDRO-5,13-DIOXOACEANTHRYLENO(2,1-A)ACEANTHRYLENE-6,14-DIYL)BIS(IMINO(9,10-DIHYDRO-9,10-DIOXOANTHRACENE-5,1-DIYL)))BIS(BENZAMIDE)

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10241366

Structure

InChI Key KZTFBLPWSIOOKX-UHFFFAOYSA-N
Smiles O=C(NC1=CC=CC2=C1C(=O)C1=C(C(NC3=C4C5=C(C=C3)C3=C6C7=C(C=CC(NC8=CC=CC9=C8C(=O)C8=C(C(NC(=O)C%10=CC=CC=C%10)=CC=C8)C9=O)=C7C(=O)C7=CC=CC=C67)C3=C5C3=CC=CC=C3C4=O)=CC=C1)C2=O)C1=CC=CC=C1
InChI
InChI=1S/C72H38N4O8/c77-65-39-21-9-7-19-37(39)57-60-42-32-34-52(74-48-28-12-24-44-54(48)68(80)46-26-14-30-50(56(46)70(44)82)76-72(84)36-17-5-2-6-18-36)64-62(42)58(38-20-8-10-22-40(38)66(64)78)59(60)41-31-33-51(63(65)61(41)57)73-47-27-11-23-43-53(47)67(79)45-25-13-29-49(55(45)69(43)81)75-71(83)35-15-3-1-4-16-35/h1-34,73-74H,(H,75,83)(H,76,84)

Physicochemical Descriptors

Property Name Value
Molecular Formula C72H38N4O8
Molecular Weight 1086.27
AlogP 14.25
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 191.66
Heavy Atoms 84.0

Cross References

Resources Reference
CAS NUMBER 94277-01-7
NORMAN SUSDAT
PubChem 102057150
ChemSpider 21167374.0
CONTENTS