[9,10-bis(naphthalen-2-yl)anthracen-2-yl]boronic acid

• ChemBase ID: 797294
• Molecular Formular: C34H23BO2
• Molecular Mass: 474.35622
• Monoisotopic Mass: 474.17911038
• SMILES: B(O)(O)c1ccc2c(c3ccccc3c(c2c1)c1ccc2c(cccc2)c1)c1ccc2c(cccc2)c1
• Canonical SMILES: OB(c1ccc2c(c1)c(c1ccc3c(c1)cccc3)c1c(c2c2ccc3c(c2)cccc3)cccc1)O
• InChI: InChI=1S/C34H23BO2/c36-35(37)28-17-18-31-32(21-28)34(27-16-14-23-8-2-4-10-25(23)20-27)30-12-6-5-11-29(30)33(31)26-15-13-22-7-1-3-9-24(22)19-26/h1-21,36-37H
• InChIKey: NVPJWLBDGLWXCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [9,10-bis(naphthalen-2-yl)anthracen-2-yl]boronic acid
• IUPAC Traditional name: 9,10-bis(naphthalen-2-yl)anthracen-2-ylboronic acid
• Synonyms: (9,10-Di(naphthalen-2-yl)anthracen-2-yl)boronic acid

Database IDs

• CAS Number: 867044-28-8

CALCULATED PROPERTIES

• Acid pKa: 8.695322
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 9.017124
• LogD (pH = 7.4): 8.996052
• Log P: 9.0174
• Molar Refractivity: 146.6767 cm^3
• Polarizability: 66.40681 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%