Molecule ID: 25164039

IUPAC Name: methyl 2-[4-(2,2-difluoro-12-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)phenoxy]acetate

Description: The molecule is a BODIPY dye and a methyl ester. It has a role as a fluorochrome. It derives from a 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene.

SMILES: COC(=O)C[O+]=C1C=CC(=c2ccc3n2[B-](F)(F)n2c(ccc2-c2cccs2)C=3)C=C1

SELFIES: [C][O][C][=Branch1][C][=O][C][O+1][=C][C][=C][C][=Branch2][Ring2][C][=C][C][=C][C][N][Ring1][Branch1][B-1][Branch1][C][F][Branch1][C][F][N][C][=Branch1][=N][=C][C][=C][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1][C][=Ring1][S][C][=C][Ring2][Ring1][=Branch2]

InChI: InChI=1S/C22H17BF2N2O3S/c1-29-22(28)14-30-18-8-4-15(5-9-18)19-10-6-16-13-17-7-11-20(21-3-2-12-31-21)27(17)23(24,25)26(16)19/h2-13H,14H2,1H3

Molecular Properties:
- Polar Surface Area: 71.7 Ų
- LogP: nan