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

• ChemBase ID: 87790
• Molecular Formular: C26H36B2O6
• Molecular Mass: 466.18244
• Monoisotopic Mass: 466.26979967
• SMILES: O1C(C(OB1c1ccc(cc1)OCCOc1ccc(cc1)B1OC(C(O1)(C)C)(C)C)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(cc1)OCCOc1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C26H36B2O6/c1-23(2)24(3,4)32-27(31-23)19-9-13-21(14-10-19)29-17-18-30-22-15-11-20(12-16-22)28-33-25(5,6)26(7,8)34-28/h9-16H,17-18H2,1-8H3
• InChIKey: WYXYACQNJWQTSI-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)phenoxy]ethoxy}phenyl)-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-(4-{2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy}phenyl)-1,3,2-dioxaborolane
• Synonyms: 1,2-Bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethane; 1,2-Di(4-boronophenoxy)ethane, dipinacol ester 97%

Database IDs

• MDL Number: MFCD09258655
• PubChem SID: 162074830
• PubChem CID: 44119190

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 7.1176
• LogD (pH = 7.4): 7.1176
• Log P: 7.1176
• Molar Refractivity: 122.3836 cm^3
• Polarizability: 52.30145 Å^3
• Polar Surface Area: 55.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant