NAPHTH[2,3-C]ACRIDINE-5,8,14(13H)-TRIONE, 6,6'-[[6-[(9,10-DIHYDRO-9,10-DIOXO-1-ANTHRACENYL)AMINO]-1,3,5-TRIAZINE-2,4-DIYL]DIIMINO]BIS[10-BROMO-

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5072985

Structure

InChI Key NIZSTWDWXVSTHF-UHFFFAOYSA-N
Smiles BrC1=CC=C2NC3=C4C(=O)C5=CC=CC=C5C(=O)C4=C(NC4=NC(NC5=C6C(=O)C7=CC=CC=C7C(=O)C6=C6NC7=CC=C(Br)C=C7C(=O)C6=C5)=NC(NC5=CC=CC6=C5C(=O)C5=CC=CC=C5C6=O)=N4)C=C3C(=O)C2=C1
InChI
InChI=1S/C59H28Br2N8O8/c60-24-16-18-37-33(20-24)50(71)35-22-40(43-45(47(35)62-37)55(76)30-12-5-3-10-28(30)53(43)74)65-58-67-57(64-39-15-7-14-32-42(39)52(73)27-9-2-1-8-26(27)49(32)70)68-59(69-58)66-41-23-36-48(63-38-19-17-25(61)21-34(38)51(36)72)46-44(41)54(75)29-11-4-6-13-31(29)56(46)77/h1-23H,(H,62,71)(H,63,72)(H3,64,65,66,67,68,69)

Physicochemical Descriptors

Property Name Value
Molecular Formula C59H28Br2N8O8
Molecular Weight 1134.04
AlogP 9.21
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 3.0
Polar Surface Area 252.59
Heavy Atoms 77.0

Cross References

Resources Reference
CAS NUMBER 97434-75-8
NORMAN SUSDAT
PubChem 101598131
ChemSpider 17288016.0
CONTENTS