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

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6072897

Structure

InChI Key LHPYJXQUACOTLP-UHFFFAOYSA-N
Smiles Brc1cc2c([nH]c3c4C(=O)c5c(cccc5)C(=O)c4c(Nc4nc(Nc5c6C(=O)c7c(cccc7)C(=O)c6ccc5)nc(Nc5c6C(=O)c7c(cccc7)C(=O)c6ccc5)n4)cc3c2=O)cc1
InChI
InChI=1S/C52H26BrN7O7/c53-23-19-20-34-32(21-23)45(63)33-22-37(40-41(42(33)54-34)49(67)29-14-6-5-13-28(29)48(40)66)57-52-59-50(55-35-17-7-15-30-38(35)46(64)26-11-3-1-9-24(26)43(30)61)58-51(60-52)56-36-18-8-16-31-39(36)47(65)27-12-4-2-10-25(27)44(31)62/h1-22H,(H,54,63)(H3,55,56,57,58,59,60)

Physicochemical Descriptors

Property Name Value
Molecular Formula C52H26Br1N7O7
Molecular Weight 939.11
AlogP 7.45
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 219.73
Heavy Atoms 67.0

Cross References

Resources Reference
CAS NUMBER 83950-11-2
NORMAN SUSDAT
PubChem 16131284
ChemSpider 17287994.0
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