Molecule ID: 44140627

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

Description: The molecule is a BODIPY dye having a phenyl substituent at the 5-position and a (2-carboxyethyl) substituent at the 3-position. It has a role as a fluorochrome. It is a BODIPY dye and a monocarboxylic acid. It derives from a 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene.

SMILES: O=C(O)CCC1=[N+]2C(=Cc3ccc(-c4ccccc4)n3[B-]2(F)F)C=C1

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

InChI: InChI=1S/C18H15BF2N2O2/c20-19(21)22-14(9-11-18(24)25)6-7-15(22)12-16-8-10-17(23(16)19)13-4-2-1-3-5-13/h1-8,10,12H,9,11H2,(H,24,25)

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