1,3-bis(adamantan-1-yl)-3H-1λ5-imidazol-1-ylium; tetrafluoroboranuide

• ChemBase ID: 798582
• Molecular Formular: C23H33BF4N2
• Molecular Mass: 424.3261328
• Monoisotopic Mass: 424.26729235
• SMILES: F[B-](F)(F)F.[n+]1(cn(cc1)C12CC3CC(C1)CC(C2)C3)C12CC3CC(C1)CC(C2)C3
• Canonical SMILES: C1C2CC3CC1CC(C2)(C3)n1cc[n+](c1)C12CC3CC(C2)CC(C1)C3.F[B-](F)(F)F
• InChI: InChI=1S/C23H33N2.BF4/c1-2-25(23-12-19-6-20(13-23)8-21(7-19)14-23)15-24(1)22-9-16-3-17(10-22)5-18(4-16)11-22;2-1(3,4)5/h1-2,15-21H,3-14H2;/q+1;-1
• InChIKey: KVWCCJYLKCSVME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(adamantan-1-yl)-3H-1λ^5-imidazol-1-ylium; tetrafluoroboranuide
• IUPAC Traditional name: 1,3-bis(adamantan-1-yl)-1λ^5-imidazol-1-ylium tetrafluoroborate
• Synonyms: 1,3-bis(1-adamantyl)imidazolium tetrafluoroborate

Database IDs

• CAS Number: 286014-42-4

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 0.71293634
• LogD (pH = 7.4): 0.71293634
• Log P: 0.71293634
• Molar Refractivity: 100.0863 cm^3
• Polarizability: 39.70377 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%