bis[4-tert-butyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] carbonate

• ChemBase ID: 813438
• Molecular Formular: C33H48B2O7
• Molecular Mass: 578.35202
• Monoisotopic Mass: 578.35861468
• SMILES: C(=O)(Oc1cc(c(cc1)C(C)(C)C)B1OC(C(O1)(C)C)(C)C)Oc1cc(c(cc1)C(C)(C)C)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: O=C(Oc1ccc(c(c1)B1OC(C(O1)(C)C)(C)C)C(C)(C)C)Oc1ccc(c(c1)B1OC(C(O1)(C)C)(C)C)C(C)(C)C
• InChI: InChI=1S/C33H48B2O7/c1-28(2,3)23-17-15-21(19-25(23)34-39-30(7,8)31(9,10)40-34)37-27(36)38-22-16-18-24(29(4,5)6)26(20-22)35-41-32(11,12)33(13,14)42-35/h15-20H,1-14H3
• InChIKey: PSGVGFIFDPJVMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis[4-tert-butyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] carbonate
• IUPAC Traditional name: bis[4-tert-butyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] carbonate
• Synonyms: TERT-BUTYL-3-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PHENYL CARBONATE

Database IDs

• CAS Number: 480438-74-2

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 10.8145
• LogD (pH = 7.4): 10.8145
• Log P: 10.8145
• Molar Refractivity: 155.2336 cm^3
• Polarizability: 65.091545 Å^3
• Polar Surface Area: 72.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%