9-chloro-2,3-diphenyl-7-(trifluoromethyl)-1,4,5$l^{5}-[1$l^{5}]pyrido[1,2-b][1,2$l^{5},4]triazin-5-ylium; tetrafluoroboranuide

• ChemBase ID: 95428
• Molecular Formular: C20H12BClF7N3
• Molecular Mass: 473.5822024
• Monoisotopic Mass: 473.07010302
• SMILES: [n+]12c(c(cc(c1)C(F)(F)F)Cl)nc(c(n2)c1ccccc1)c1ccccc1.[B-](F)(F)(F)F
• Canonical SMILES: F[B-](F)(F)F.Clc1cc(c[n+]2c1nc(c1ccccc1)c(n2)c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C20H12ClF3N3.BF4/c21-16-11-15(20(22,23)24)12-27-19(16)25-17(13-7-3-1-4-8-13)18(26-27)14-9-5-2-6-10-14;2-1(3,4)5/h1-12H;/q+1;-1
• InChIKey: AOJXGDHTARRCIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-chloro-2,3-diphenyl-7-(trifluoromethyl)-1,4,5$l^{5}-[1$l^{5}]pyrido[1,2-b][1,2$l^{5},4]triazin-5-ylium; tetrafluoroboranuide
• IUPAC Traditional name: 9-chloro-2,3-diphenyl-7-(trifluoromethyl)-1,4,5$l^{5}-[1$l^{5}]pyrido[1,2-b][1,2$l^{5},4]triazin-5-ylium tetrafluoroborate
• Synonyms: 9-chloro-2,3-diphenyl-7-(trifluoromethyl)pyrido[1,2-b][1,2,4]triazin-5-ium tetrafluoroborate

Database IDs

• MDL Number: MFCD00099324
• PubChem SID: 162082077
• PubChem CID: 2779752

CALCULATED PROPERTIES

• Acid pKa: 14.598374
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1181562
• LogD (pH = 7.4): 3.1181562
• Log P: 3.1181562
• Molar Refractivity: 108.4235 cm^3
• Polarizability: 38.79086 Å^3
• Polar Surface Area: 29.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false