1,3-bis[(3R,5S,7s)-adamantan-1-yl]-4,5-dihydro-3H-1λ5,3-imidazol-1-ylium; tetrafluoroboranuide

• ChemBase ID: 135439
• Molecular Formular: C23H35BF4N2
• Molecular Mass: 426.3420128
• Monoisotopic Mass: 426.28294241
• SMILES: [B-](F)(F)(F)F.C1N(C=[N+](C1)[C@@]12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)[C@@]12C[C@H]3C[C@@H](C1)C[C@H](C2)C3
• Canonical SMILES: C1[C@@H]2C[C@@H]3C[C@@H]1C[C@](C2)(C3)N1CC[N+](=C1)[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3.F[B-](F)(F)F
• InChI: InChI=1S/C23H35N2.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/h15-21H,1-14H2;/q+1;-1/t16-,17+,18-,19-,20+,21-,22-,23-
• InChIKey: ROPJORVKBRTKMW-SVFMDKMYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis[(3R,5S,7s)-adamantan-1-yl]-4,5-dihydro-3H-1λ^5,3-imidazol-1-ylium; tetrafluoroboranuide
• IUPAC Traditional name: 1,3-bis[(3R,5S,7s)-adamantan-1-yl]-4,5-dihydro-1λ^5,3-imidazol-1-ylium tetrafluoroborate
• Synonyms: N,N′-(1-Adamantyl)-4,5-dihydroimidazolium tetrafluoroborate; 1,3-Bis(1-adamantyl)imidazolinium tetrafluoroborate; N,N′-(1-金刚烷基)-4,5-二氢咪唑四氟硼酸盐; 1,3-双(1-金刚烷基)咪唑四氟硼酸盐

Database IDs

• MDL Number: MFCD09039260
• PubChem SID: 24884452; 162229713
• PubChem CID: 16218103

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.24892431
• LogD (pH = 7.4): 0.24892431
• Log P: 0.24892431
• Molar Refractivity: 112.4968 cm^3
• Polarizability: 40.152775 Å^3
• Polar Surface Area: 6.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C23H35N2 · BF4