Molecule ID: 173745

IUPAC Name: 2',4',5',7'-tetrabromo-3',6'-dihydroxy-6-isothiocyanatospiro[2-benzofuran-3,9'-xanthene]-1-one

Description: The molecule is the 2',4',5',7'-tetrabromo-5-isothiocyanato derivative of fluorescein; exhibits phosphorescence with an emission maximum at ~680 nm. It is an organobromine compound, a fluorescein and an isothiocyanate.

SMILES: O=C1OC2(c3ccc(N=C=S)cc31)c1cc(Br)c(O)c(Br)c1Oc1c2cc(Br)c(O)c1Br

SELFIES: [O][=C][O][C][Branch1][S][C][=C][C][=C][Branch1][Ring2][N][=C][=S][C][=C][Ring1][=Branch2][Ring1][N][C][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][=Branch2][O][C][=C][Ring2][Ring1][=Branch1][C][=C][Branch1][C][Br][C][Branch1][C][O][=C][Ring1][Branch2][Br]

InChI: InChI=1S/C21H7Br4NO5S/c22-12-4-10-18(14(24)16(12)27)30-19-11(5-13(23)17(28)15(19)25)21(10)9-2-1-7(26-6-32)3-8(9)20(29)31-21/h1-5,27-28H

Molecular Properties:
- Polar Surface Area: 120.0 Ų
- LogP: 7.6