N-[5-[[4-[(9,10-DIHYDRO-9,10-DIOXO-1-ANTHRYL)AMINO]-6-PHENOXY-1,3,5-TRIAZIN-2-YL]AMINO]-9,10-DIHYDRO-9,10-DIOXO-1-ANTHRYL]BENZAMIDE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID401004156

Structure

InChI Key HODFFUYCJXEUAG-UHFFFAOYSA-N
Smiles O=C(NC1=CC=CC=2C(=O)C=3C(=CC=CC3C(=O)C12)NC=4N=C(N=C(N4)NC5=CC=CC=6C(=O)C=7C=CC=CC7C(=O)C56)OC=8C=CC=CC8)C=9C=CC=CC9
InChI
InChI=1/C44H26N6O6/c51-37-26-16-7-8-17-27(26)38(52)34-28(37)18-9-22-32(34)46-42-48-43(50-44(49-42)56-25-14-5-2-6-15-25)47-33-23-11-20-30-36(33)40(54)29-19-10-21-31(35(29)39(30)53)45-41(55)24-12-3-1-4-13-24/h1-23H,(H,45,55)(H2,46,47,48,49,50)

Physicochemical Descriptors

Property Name Value
Molecular Formula C44H26N6O6
Molecular Weight 734.19
AlogP 7.18
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 179.29
Heavy Atoms 56.0

Cross References

Resources Reference
CAS NUMBER 83949-92-2
NORMAN SUSDAT
CONTENTS