1,3-diphenyl-1H-1,2,10a$l^{5}-[1$l^{5},2,3]triazolo[1,5-a]quinolin-10a-ylium; tetrafluoroboranuide

• ChemBase ID: 95991
• Molecular Formular: C22H16BF4N3
• Molecular Mass: 409.1871528
• Monoisotopic Mass: 409.13734081
• SMILES: [n+]12c(ccc3ccccc13)c(nn2c1ccccc1)c1ccccc1.[B-](F)(F)(F)F
• Canonical SMILES: c1ccc(cc1)c1nn([n+]2c1ccc1c2cccc1)c1ccccc1.F[B-](F)(F)F
• InChI: InChI=1S/C22H16N3.BF4/c1-3-10-18(11-4-1)22-21-16-15-17-9-7-8-14-20(17)24(21)25(23-22)19-12-5-2-6-13-19;2-1(3,4)5/h1-16H;/q+1;-1
• InChIKey: FNWHMJYGLXTFNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diphenyl-1H-1,2,10a$l^{5}-[1$l^{5},2,3]triazolo[1,5-a]quinolin-10a-ylium; tetrafluoroboranuide
• IUPAC Traditional name: 1,3-diphenyl-1,2,10a$l^{5}-[1$l^{5},2,3]triazolo[1,5-a]quinolin-10a-ylium tetrafluoroborate
• Synonyms: 1,3-diphenyl-1H-[1,2,3]triazolo[1,5-a]quinolin-10-ium tetrafluoroborate

Database IDs

• MDL Number: MFCD00176843
• PubChem SID: 162082640
• PubChem CID: 2780777

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6921258
• LogD (pH = 7.4): 2.6921258
• Log P: 2.6921258
• Molar Refractivity: 121.316 cm^3
• Polarizability: 42.423595 Å^3
• Polar Surface Area: 21.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true