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GA9 : Summary

Code

GA9

One-letter code

X

Molecule name

3,3-BIS(3-BROMO-4-HYDROXYPHENYL)-7-CHLORO-1H,3H-BENZO[DE]ISOCHROMEN-1-ONE

Synonyms

4-CHLORO-3',3"-DIBROMOPHENOL-1,8-NAPHTHALEIN

Systematic names

ProgramVersionName
ACDLabs 10.04 3,3-bis(3-bromo-4-hydroxyphenyl)-7-chloro-1H,3H-benzo[de]isochromen-1-one

Formula

C24 H13 Br2 Cl O4

Formal charge

0

Molecular weight

560.619 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Brc1c(O)ccc(c1)C4(OC(=O)c2c3c(c(Cl)cc2)cccc34)c5ccc(O)c(Br)c5
SMILES CACTVS 3.341 Oc1ccc(cc1Br)C2(OC(=O)c3ccc(Cl)c4cccc2c34)c5ccc(O)c(Br)c5
SMILES OpenEye OEToolkits 1.5.0 c1cc2c(ccc3c2c(c1)C(OC3=O)(c4ccc(c(c4)Br)O)c5ccc(c(c5)Br)O)Cl
Canonical SMILES CACTVS 3.341 Oc1ccc(cc1Br)C2(OC(=O)c3ccc(Cl)c4cccc2c34)c5ccc(O)c(Br)c5
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc2c(ccc3c2c(c1)C(OC3=O)(c4ccc(c(c4)Br)O)c5ccc(c(c5)Br)O)Cl

IUPAC InChI

InChI=1S/C24H13Br2ClO4/c25-17-10-12(4-8-20(17)28)24(13-5-9-21(29)18(26)11-13)16-3-1-2-14-19(27)7-6-15(22(14)16)23(30)31-24/h1-11,28-29H

IUPAC InChI key

GFGZCXHXQCQRFP-UHFFFAOYSA-N
GA9

wwPDB Information

Atom count

44 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-08-03

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned