N-[5-[[4,6-BIS[(9,10-DIHYDRO-9,10-DIOXO-1-ANTHRYL)AMINO]-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

Structure

InChI Key YVYNLXCMPJFWKR-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)NC8=CC=CC=9C(=O)C=%10C=CC=CC%10C(=O)C89)C=%11C=CC=CC%11
InChI
InChI=1/C52H29N7O7/c60-43-27-14-4-6-16-29(27)45(62)39-31(43)18-8-23-36(39)54-50-57-51(55-37-24-9-19-32-40(37)46(63)30-17-7-5-15-28(30)44(32)61)59-52(58-50)56-38-25-11-21-34-42(38)48(65)33-20-10-22-35(41(33)47(34)64)53-49(66)26-12-2-1-3-13-26/h1-25H,(H,53,66)(H3,54,55,56,57,58,59)

Physicochemical Descriptors

Property Name Value
Molecular Formula C52H29N7O7
Molecular Weight 863.21
AlogP 7.33
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 219.46
Heavy Atoms 66.0

Cross References

Resources Reference
CAS NUMBER 83949-90-0
NORMAN SUSDAT
CONTENTS