4,4,5,5-tetramethyl-2-[10-(tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]-1,3,2-dioxaborolane

• ChemBase ID: 143429
• Molecular Formular: C26H32B2O4
• Molecular Mass: 430.15188
• Monoisotopic Mass: 430.2486703
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1c2ccccc2c(c2c1cccc2)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1c2ccccc2c(c2c1cccc2)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C26H32B2O4/c1-23(2)24(3,4)30-27(29-23)21-17-13-9-11-15-19(17)22(20-16-12-10-14-18(20)21)28-31-25(5,6)26(7,8)32-28/h9-16H,1-8H3
• InChIKey: ZLXSWNVYGSZXOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-[10-(tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-[10-(tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]-1,3,2-dioxaborolane
• Synonyms: 9,10-Bis(4,4,5,5-tetramethyl[1.3.2]dioxaborolan-2-yl)anthracene; 9,10-Anthracenediboronic acid bis(pinacol) ester; Anthracene-9,10-diboronic acid bis(pinacol) ester; 9,10-蒽二硼酸二频哪酯; 蒽-9,10-二硼酸二频哪酯

Database IDs

• CAS Number: 863992-56-7
• MDL Number: MFCD16294538
• PubChem SID: 162237649
• PubChem CID: 57415691

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 7.7586
• LogD (pH = 7.4): 7.7586
• Log P: 7.7586
• Molar Refractivity: 118.2686 cm^3
• Polarizability: 52.83022 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: solid
• Melting Point: >300 °C

Safety Information

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

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C26H32B2O4

DETAILS

Sigma Aldrich - 724750

Packaging
1 g in glass bottle