[10-(4-phenylnaphthalen-1-yl)anthracen-2-yl]boronic acid

• ChemBase ID: 180520
• Molecular Formular: C30H21BO2
• Molecular Mass: 424.29754
• Monoisotopic Mass: 424.16346031
• SMILES: c1c(ccc2c(c3ccccc3cc12)c1ccc(c2ccccc12)c1ccccc1)B(O)O
• Canonical SMILES: OB(c1ccc2c(c1)cc1c(c2c2ccc(c3c2cccc3)c2ccccc2)cccc1)O
• InChI: InChI=1S/C30H21BO2/c32-31(33)23-14-15-26-22(19-23)18-21-10-4-5-11-25(21)30(26)29-17-16-24(20-8-2-1-3-9-20)27-12-6-7-13-28(27)29/h1-19,32-33H
• InChIKey: FLPDLVKUNOGYJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [10-(4-phenylnaphthalen-1-yl)anthracen-2-yl]boronic acid
• IUPAC Traditional name: 10-(4-phenylnaphthalen-1-yl)anthracen-2-ylboronic acid
• Synonyms: Boronic acid, B-[10-(4-phenyl-1-naphthalenyl)-9-anthracenyl]-

Database IDs

• CAS Number: 944801-29-0
• PubChem SID: 164236430
• PubChem CID: 71753084

CALCULATED PROPERTIES

• Acid pKa: 8.702172
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 8.014929
• LogD (pH = 7.4): 7.994178
• Log P: 8.0152
• Molar Refractivity: 130.2265 cm^3
• Polarizability: 58.7178 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false