{10-[4-(naphthalen-1-yl)phenyl]anthracen-9-yl}boronic acid

• ChemBase ID: 180518
• Molecular Formular: C30H21BO2
• Molecular Mass: 424.29754
• Monoisotopic Mass: 424.16346031
• SMILES: c1cccc2c(c3ccccc3c(c12)B(O)O)c1ccc(cc1)c1cccc2ccccc12
• Canonical SMILES: OB(c1c2ccccc2c(c2c1cccc2)c1ccc(cc1)c1cccc2c1cccc2)O
• InChI: InChI=1S/C30H21BO2/c32-31(33)30-27-13-5-3-11-25(27)29(26-12-4-6-14-28(26)30)22-18-16-21(17-19-22)24-15-7-9-20-8-1-2-10-23(20)24/h1-19,32-33H
• InChIKey: OFXAVYZQVCXGCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 853945-50-3
• PubChem SID: 164236428
• PubChem CID: 23148600

CALCULATED PROPERTIES

• Acid pKa: 8.483663
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 8.014751
• LogD (pH = 7.4): 7.9809585
• Log P: 8.0152
• Molar Refractivity: 130.2265 cm^3
• Polarizability: 58.723717 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false