N,N'-((6-PHENYL-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
EPA CompTox DTXSID20198039

Structure

InChI Key LBNIKCRMTGDHFZ-UHFFFAOYSA-N
Smiles O=C(Nc1cccc2c1C(=O)c1c(c(Nc3nc(nc(Nc4cccc5c4C(=O)c4c(c(NC(=O)c6ccccc6)ccc4)C5=O)n3)c3ccccc3)ccc1)C2=O)c1ccccc1
InChI
InChI=1S/C51H31N7O6/c59-43-33-22-12-26-37(41(33)45(61)31-20-10-24-35(39(31)43)52-48(63)29-16-6-2-7-17-29)54-50-56-47(28-14-4-1-5-15-28)57-51(58-50)55-38-27-13-23-34-42(38)46(62)32-21-11-25-36(40(32)44(34)60)53-49(64)30-18-8-3-9-19-30/h1-27H,(H,52,63)(H,53,64)(H2,54,55,56,57,58)

Physicochemical Descriptors

Property Name Value
Molecular Formula C51H31N7O6
Molecular Weight 837.23
AlogP 8.69
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 7.0
Polar Surface Area 202.65
Heavy Atoms 64.0

Cross References

Resources Reference
CAS NUMBER 49776-52-5
NORMAN SUSDAT
PubChem 16132025
ChemSpider 17288686.0
CONTENTS