Molecule ID: 407912

IUPAC Name: 2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

Description: The molecule is a xanthene dye that is fluorescein bearing bromine substituents at positions 2', 4', 5' and 7' (on the xanthene ring) and chlorine substituents at position 2, 3, 4, and 5 (on the phenyl ring). The disodium salt is the biological stain 'phloxine B'. It has a role as a fluorochrome. It is an organobromine compound, a member of benzoic acids, a tetrachlorobenzene, a member of phenols and a xanthene dye. It derives from a fluorescein. It is a conjugate acid of a 2',4',5',7'-tetrabromo-2,3,4,5-tetrachlorofluorescein(2-).

SMILES: O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c(O)c(Br)cc12

SELFIES: [O][=C][Branch1][C][O][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][#Branch2][C][=C][C][=C][Branch1][C][Br][C][=Branch1][C][=O][C][Branch1][C][Br][=C][Ring1][=Branch2][O][C][=C][Branch1][C][Br][C][Branch1][C][O][=C][Branch1][C][Br][C][=C][Ring2][Ring1][Ring2][Ring1][=Branch2]

InChI: InChI=1S/C20H4Br4Cl4O5/c21-5-1-3-7(8-9(20(31)32)13(26)15(28)14(27)12(8)25)4-2-6(22)17(30)11(24)19(4)33-18(3)10(23)16(5)29/h1-2,29H,(H,31,32)

Molecular Properties:
- Polar Surface Area: 83.8 Ų
- LogP: 8.1