8-(chloromethyl)-2,2-difluoro-4,6,10,12-tetramethyl-1λ5,3-diaza-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-1-ylium-2-uide

• ChemBase ID: 162668
• Molecular Formular: C14H16BClF2N2
• Molecular Mass: 296.5510464
• Monoisotopic Mass: 296.10631304
• SMILES: c12c(cc(n1[B-]([N+]1=C(C=C(C1=C2CCl)C)C)(F)F)C)C
• Canonical SMILES: ClCC1=C2C(=CC(=[N+]2[B-](n2c1c(C)cc2C)(F)F)C)C
• InChI: InChI=1S/C14H16BClF2N2/c1-8-5-10(3)19-13(8)12(7-16)14-9(2)6-11(4)20(14)15(19,17)18/h5-6H,7H2,1-4H3
• InChIKey: PFXASTXHAMZMNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(chloromethyl)-2,2-difluoro-4,6,10,12-tetramethyl-1λ^5,3-diaza-2-boratricyclo[7.3.0.0^3,^7]dodeca-1(12),4,6,8,10-pentaen-1-ylium-2-uide
• IUPAC Traditional name: 8-(chloromethyl)-2,2-difluoro-4,6,10,12-tetramethyl-1λ^5,3-diaza-2-boratricyclo[7.3.0.0^3,^7]dodeca-1(12),4,6,8,10-pentaen-1-ylium-2-uide
• Synonyms: Bodipy 8-Chloromethane; (T-4)-[2-[2-Chloro-1-(3,5-dimethyl-2H-pyrrol-2-ylidene-κN)ethyl]-3,5-dimethyl-1H-pyrrolato-κN]difluoro-boron

Database IDs

• CAS Number: 208462-25-3
• PubChem SID: 162256803
• PubChem CID: 12182468

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -1.7855742
• LogD (pH = 7.4): -1.7855742
• Log P: -1.7855742
• Molar Refractivity: 81.3588 cm^3
• Polarizability: 29.020874 Å^3
• Polar Surface Area: 7.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Green Solid

DETAILS

Toronto Research Chemicals - B674700

Molecular fluorescent probe.

REFERENCES

• Bell, P., et al.: App. Environ. Microbiol., 64, 1669 (1998)
• Boleti, H., et al.: J. Microbiol. Methods, 40, 265 (1998)