2-[1,2-diphenyl-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 74835
• Molecular Formular: C26H34B2O4
• Molecular Mass: 432.16776
• Monoisotopic Mass: 432.26432037
• SMILES: B1(OC(C)(C)C(O1)(C)C)/C(=C(/B1OC(C)(C)C(O1)(C)C)\c1ccccc1)/c1ccccc1
• Canonical SMILES: CC1(C)OB(OC1(C)C)/C(=C(\c1ccccc1)/B1OC(C(O1)(C)C)(C)C)/c1ccccc1
• InChI: InChI=1S/C26H34B2O4/c1-23(2)24(3,4)30-27(29-23)21(19-15-11-9-12-16-19)22(20-17-13-10-14-18-20)28-31-25(5,6)26(7,8)32-28/h9-18H,1-8H3
• InChIKey: YFLBNMYBKXYNJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1,2-diphenyl-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-[1,2-diphenyl-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: cis-1,2-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)stilbene; cis-1,2-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl) stilbene; (Z)-1,2-Diphenyl-1,2-ethylenediboronic acid bis(pinacol) ester; 顺式-1,2-二(4,4,5,5-四甲基-1,3,2-二氧硼戊环-2-基)二苯乙烯; (E)-1,2-二苯乙烯-1,2-双(2,3-二甲基-2,3-丁二醇)二硼酸酯

Database IDs

• CAS Number: 221006-76-4; 151416-94-3
• MDL Number: MFCD03453050
• PubChem SID: 24874629; 162039753
• PubChem CID: 6084299

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.4698
• LogD (pH = 7.4): 6.4698
• Log P: 6.4698
• Molar Refractivity: 120.6458 cm^3
• Polarizability: 50.924618 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 175-178 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C26H34B2O4

DETAILS

Sigma Aldrich - 527580

Packaging
1, 5 g in glass bottle