Molecule ID: 92136127

IUPAC Name: 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-methoxyphenoxy]ethoxy]-4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)anilino]acetic acid

Description: The molecule is a member of the class of xanthenes that is used as a Zn(2+)-selective fluorescent indicator. It has a role as a histological dye, a chelator and a visual indicator. It is a member of xanthenes, a cyclic ketone, an aromatic ether, a member of phenols, an organofluorine compound, a tricarboxylic acid and a substituted aniline.

SMILES: COc1ccc(N(CC(=O)O)CC(=O)O)c(OCCOc2cc(-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)ccc2NCC(=O)O)c1

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

InChI: InChI=1S/C34H28F2N2O12/c1-47-18-3-5-24(38(15-32(43)44)16-33(45)46)30(9-18)49-7-6-48-29-8-17(2-4-23(29)37-14-31(41)42)34-19-10-21(35)25(39)12-27(19)50-28-13-26(40)22(36)11-20(28)34/h2-5,8-13,37,39H,6-7,14-16H2,1H3,(H,41,42)(H,43,44)(H,45,46)

Molecular Properties:
- Polar Surface Area: 201.0 Ų
- LogP: 3.8