1-(4-chlorophenyl)-1H-1,2,3,10a$l^{5}-[1$l^{5},2,3,4]tetrazolo[1,5-a]quinolin-10a-ylium; tetrafluoroboranuide

• ChemBase ID: 95990
• Molecular Formular: C15H10BClF4N4
• Molecular Mass: 368.5243128
• Monoisotopic Mass: 368.0623173
• SMILES: [n+]12c(ccc3ccccc13)nnn2c1ccc(cc1)Cl.[B-](F)(F)(F)F
• Canonical SMILES: F[B-](F)(F)F.Clc1ccc(cc1)n1nnc2[n+]1c1ccccc1cc2
• InChI: InChI=1S/C15H10ClN4.BF4/c16-12-6-8-13(9-7-12)20-18-17-15-10-5-11-3-1-2-4-14(11)19(15)20;2-1(3,4)5/h1-10H;/q+1;-1
• InChIKey: VKVTYMJIRVYBES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-1H-1,2,3,10a$l^{5}-[1$l^{5},2,3,4]tetrazolo[1,5-a]quinolin-10a-ylium; tetrafluoroboranuide
• IUPAC Traditional name: 1-(4-chlorophenyl)-1,2,3,10a$l^{5}-[1$l^{5},2,3,4]tetrazolo[1,5-a]quinolin-10a-ylium tetrafluoroborate
• Synonyms: 1-(4-chlorophenyl)-1H-[1,2,3,4]tetraazolo[1,5-a]quinolin-10-ium tetrafluoroborate

Database IDs

• MDL Number: MFCD00176842
• PubChem SID: 162082639
• PubChem CID: 2780774

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9221258
• LogD (pH = 7.4): 0.9221258
• Log P: 0.9221258
• Molar Refractivity: 99.6662 cm^3
• Polarizability: 31.4411 Å^3
• Polar Surface Area: 34.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true