4,4,5,5-tetramethyl-2-(3-{2-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl}phenyl)-1,3,2-dioxaborolane

• ChemBase ID: 300067
• Molecular Formular: C26H32B2O4
• Molecular Mass: 430.15188
• Monoisotopic Mass: 430.2486703
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cccc(c1)C#Cc1cccc(c1)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cccc(c1)C#Cc1cccc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C26H32B2O4/c1-23(2)24(3,4)30-27(29-23)21-13-9-11-19(17-21)15-16-20-12-10-14-22(18-20)28-31-25(5,6)26(7,8)32-28/h9-14,17-18H,1-8H3
• InChIKey: LCVADPGUUPIJJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-(3-{2-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl}phenyl)-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-(3-{2-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl}phenyl)-1,3,2-dioxaborolane
• Synonyms: 3,3'-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)diphenylacetylene; Diphenylacetylene-3,3'-diboronic acid bis(pinacol) ester

Database IDs

• MDL Number: MFCD22124729

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 7.7412
• LogD (pH = 7.4): 7.7412
• Log P: 7.7412
• Molar Refractivity: 113.2048 cm^3
• Polarizability: 49.855976 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%