N,N'-((6-PHENOXY-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 DTXSID30179430

Structure

InChI Key UBZOMZRRLGXNJB-UHFFFAOYSA-N
Smiles O=C(Nc1cccc2c1C(=O)c1c(c(Nc3nc(Oc4ccccc4)nc(Nc4cccc5c4C(=O)c4c(c(NC(=O)c6ccccc6)ccc4)C5=O)n3)ccc1)C2=O)c1ccccc1
InChI
InChI=1S/C51H31N7O7/c59-43-33-22-12-26-37(41(33)45(61)31-20-10-24-35(39(31)43)52-47(63)28-14-4-1-5-15-28)54-49-56-50(58-51(57-49)65-30-18-8-3-9-19-30)55-38-27-13-23-34-42(38)46(62)32-21-11-25-36(40(32)44(34)60)53-48(64)29-16-6-2-7-17-29/h1-27H,(H,52,63)(H,53,64)(H2,54,55,56,57,58)

Physicochemical Descriptors

Property Name Value
Molecular Formula C51H31N7O7
Molecular Weight 853.23
AlogP 8.82
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 211.88
Heavy Atoms 65.0

Cross References

Resources Reference
CAS NUMBER 2469-87-6
NORMAN SUSDAT
PubChem 16197789
ChemSpider 17326205.0
CONTENTS