[10-(4-phenylphenyl)anthracen-9-yl]boronic acid

• ChemBase ID: 180521
• Molecular Formular: C26H19BO2
• Molecular Mass: 374.23886
• Monoisotopic Mass: 374.14781025
• SMILES: c1cccc2c(c3ccccc3c(c12)B(O)O)c1ccc(cc1)c1ccccc1
• Canonical SMILES: OB(c1c2ccccc2c(c2c1cccc2)c1ccc(cc1)c1ccccc1)O
• InChI: InChI=1S/C26H19BO2/c28-27(29)26-23-12-6-4-10-21(23)25(22-11-5-7-13-24(22)26)20-16-14-19(15-17-20)18-8-2-1-3-9-18/h1-17,28-29H
• InChIKey: QIOZCMIWAVEQPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [10-(4-phenylphenyl)anthracen-9-yl]boronic acid
• IUPAC Traditional name: 10-(4-phenylphenyl)anthracen-9-ylboronic acid
• Synonyms: Boronic acid, (10-[1,1'-biphenyl]-4-yl-9-anthracenyl)-

Database IDs

• CAS Number: 400607-47-8
• PubChem SID: 164236431
• PubChem CID: 23148606

CALCULATED PROPERTIES

• Acid pKa: 8.484231
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 7.0125523
• LogD (pH = 7.4): 6.9788017
• Log P: 7.013
• Molar Refractivity: 113.7763 cm^3
• Polarizability: 51.038326 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false