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

• ChemBase ID: 175324
• Molecular Formular: C19H18BF2N3O2
• Molecular Mass: 369.1729264
• Monoisotopic Mass: 369.14601367
• SMILES: c12c(cc(n1[B-]([N+]1=C(C=C(C1=C2c1ccc(cc1)[N+](=O)[O-])C)C)(F)F)C)C
• Canonical SMILES: CC1=CC(=[N+]2C1=C(c1ccc(cc1)[N+](=O)[O-])c1c(C)cc(n1[B-]2(F)F)C)C
• InChI: InChI=1S/C19H18BF2N3O2/c1-11-9-13(3)23-18(11)17(15-5-7-16(8-6-15)25(26)27)19-12(2)10-14(4)24(19)20(23,21)22/h5-10H,1-4H3
• InChIKey: KLOBFISWMKJVIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoro-4,6,10,12-tetramethyl-8-(4-nitrophenyl)-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: 2,2-difluoro-4,6,10,12-tetramethyl-8-(4-nitrophenyl)-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: (T-4)-[2-[(3,5-Dimethyl-2H-pyrrol-2-ylidene-κN)(4-nitrophenyl)methyl]-3,5-dimethyl-1H-pyrrolato-κN]difluoro-boron; 8-(4-Nitrophenyl) Bodipy

Database IDs

• CAS Number: 321895-92-5
• PubChem SID: 164231234
• PubChem CID: 44471706

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.7589742
• LogD (pH = 7.4): -0.7589742
• Log P: -0.7589742
• Molar Refractivity: 113.1285 cm^3
• Polarizability: 36.791718 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Red Solid
• Melting Point: 267-269°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - N503045

A BODIPY derivative, used to synthesize fluorescent probes.