Molecule ID: 86289917

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

Description: The molecule is a BODIPY compound that is 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene substituted at position 5 by a methyl group and at position 3 by a 11-carboxyundecyl group. It has a role as a fluorochrome. It is a BODIPY compound and a monocarboxylic acid. It derives from a 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene.

SMILES: CC1=[N+]2C(=Cc3ccc(CCCCCCCCCCCC(=O)O)n3[B-]2(F)F)C=C1

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

InChI: InChI=1S/C22H31BF2N2O2/c1-18-13-14-20-17-21-16-15-19(27(21)23(24,25)26(18)20)11-9-7-5-3-2-4-6-8-10-12-22(28)29/h13-17H,2-12H2,1H3,(H,28,29)

Molecular Properties:
- Polar Surface Area: 45.2 Ų
- LogP: nan