4,5,6,7-TETRACHLORO-3-[[3-METHYL-4-[[4-[(4,5,6,7-TETRACHLORO-1-OXO-1H-ISOINDOL-3-YL)AMINO]PHENYL]AZO]PHENYL]AMINO]-1H-ISOINDOL-1-ONE

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

Structure

InChI Key XSYQXXVSXOYVET-UHFFFAOYSA-N
Smiles O=C1N=C(NC2=CC=C(N=NC3=CC=C(C=C3C)NC4=NC(=O)C=5C(Cl)=C(Cl)C(Cl)=C(Cl)C45)C=C2)C=6C(Cl)=C(Cl)C(Cl)=C(Cl)C16
InChI
InChI=1/C29H12Cl8N6O2/c1-9-8-12(39-27-15-17(29(45)41-27)21(33)25(37)23(35)19(15)31)6-7-13(9)43-42-11-4-2-10(3-5-11)38-26-14-16(28(44)40-26)20(32)24(36)22(34)18(14)30/h2-8H,1H3,(H,38,40,44)(H,39,41,45)

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H12Cl8N6O2
Molecular Weight 755.85
AlogP 11.66
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 107.64
Heavy Atoms 45.0

Cross References

Resources Reference
CAS NUMBER 40716-47-0
NORMAN SUSDAT
CONTENTS