bis(propan-2-yl) [2-(4-tert-butylphenyl)ethynyl]boronate

• ChemBase ID: 87554
• Molecular Formular: C18H27BO2
• Molecular Mass: 286.21678
• Monoisotopic Mass: 286.2104105
• SMILES: B(OC(C)C)(OC(C)C)C#Cc1ccc(cc1)C(C)(C)C
• Canonical SMILES: CC(OB(OC(C)C)C#Cc1ccc(cc1)C(C)(C)C)C
• InChI: InChI=1S/C18H27BO2/c1-14(2)20-19(21-15(3)4)13-12-16-8-10-17(11-9-16)18(5,6)7/h8-11,14-15H,1-7H3
• InChIKey: WNYBIDQHHFCWHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(propan-2-yl) [2-(4-tert-butylphenyl)ethynyl]boronate
• IUPAC Traditional name: diisopropyl 2-(4-tert-butylphenyl)ethynylboronate
• Synonyms: 2-(4-tert-Butylphenyl)acetylene-1-boronic acid, diisopropyl ester

Database IDs

• MDL Number: MFCD08741442
• PubChem SID: 162074594
• PubChem CID: 17999378

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.6386
• LogD (pH = 7.4): 6.6386
• Log P: 6.6386
• Molar Refractivity: 80.7418 cm^3
• Polarizability: 34.650505 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false