tetraphenylbut-2-yne-1,4-diol

• ChemBase ID: 112413
• Molecular Formular: C28H22O2
• Molecular Mass: 390.47308
• Monoisotopic Mass: 390.16197994
• SMILES: OC(C#CC(O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: OC(c1ccccc1)(c1ccccc1)C#CC(c1ccccc1)(c1ccccc1)O
• InChI: InChI=1S/C28H22O2/c29-27(23-13-5-1-6-14-23,24-15-7-2-8-16-24)21-22-28(30,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20,29-30H
• InChIKey: CPXHDGJIYPGMMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetraphenylbut-2-yne-1,4-diol
• IUPAC Traditional name: tetraphenylbut-2-yne-1,4-diol
• Synonyms: 1,1,4,4-TETRAPHENYL BUTYNEDIOL-1,4

Database IDs

• CAS Number: 1483-74-5
• PubChem SID: 162097410
• PubChem CID: 380898

CALCULATED PROPERTIES

• Acid pKa: 11.484026
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.8526893
• LogD (pH = 7.4): 5.852654
• Log P: 5.8526897
• Molar Refractivity: 121.089 cm^3
• Polarizability: 46.68153 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05223792

MP Biomedicals Rare Chemical collection