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

• ChemBase ID: 143554
• Molecular Formular: C26H32B2O4
• Molecular Mass: 430.15188
• Monoisotopic Mass: 430.2486703
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)C#Cc1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(cc1)C#Cc1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C26H32B2O4/c1-23(2)24(3,4)30-27(29-23)21-15-11-19(12-16-21)9-10-20-13-17-22(18-14-20)28-31-25(5,6)26(7,8)32-28/h11-18H,1-8H3
• InChIKey: QJTLCFKOLMALPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-(4-{2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl}phenyl)-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-(4-{2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl}phenyl)-1,3,2-dioxaborolane
• Synonyms: 1,2-Bis(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetylene; 4,4′-(Acetylene-1,2-diyl)bis(phenylboronic acid pinacol ester); 4,4'-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)diphenylacetylene; Diphenylacetylene-4,4'-diboronic acid bis(pinacol) ester; 二苯乙炔-4,4'-二硼酸双(频哪醇)酯

Database IDs

• CAS Number: 849681-64-7
• MDL Number: MFCD16294524
• PubChem SID: 162237772
• PubChem CID: 12187454

CALCULATED PROPERTIES

• 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: 49.856472 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false
• H Acceptors: 4

PROPERTIES

Physical Property

• Melting Point: 275-280 °C

Safety Information

• German water hazard class: 3
• TSCA Listed: 否

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C26H32B2O4

DETAILS

Sigma Aldrich - 718890

Packaging
1 g in glass bottle