N,N'-((6-CHLORO-1,3,5-TRIAZINE-2,4-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
UNII AQA737KV6C
EPA CompTox DTXSID70197956

Structure

InChI Key ITFSHPJCGBGLHV-UHFFFAOYSA-N
Smiles Clc1nc(Nc2cccc3c2C(=O)c2c(c(NC(=O)c4ccccc4)ccc2)C3=O)nc(Nc2cccc3c2C(=O)c2c(c(NC(=O)c4ccccc4)ccc2)C3=O)n1
InChI
InChI=1S/C45H26ClN7O6/c46-43-51-44(49-31-21-9-17-27-35(31)39(56)25-15-7-19-29(33(25)37(27)54)47-41(58)23-11-3-1-4-12-23)53-45(52-43)50-32-22-10-18-28-36(32)40(57)26-16-8-20-30(34(26)38(28)55)48-42(59)24-13-5-2-6-14-24/h1-22H,(H,47,58)(H,48,59)(H2,49,50,51,52,53)

Physicochemical Descriptors

Property Name Value
Molecular Formula C45H26Cl1N7O6
Molecular Weight 795.16
AlogP 7.68
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 6.0
Polar Surface Area 202.65
Heavy Atoms 59.0

Cross References

Resources Reference
CAS NUMBER 49658-80-2
NORMAN SUSDAT
FDA SRS AQA737KV6C
PubChem 6452148
ChemSpider 4954589.0
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