1,3,5-tris(2-phenylethynyl)benzene

• ChemBase ID: 76486
• Molecular Formular: C30H18
• Molecular Mass: 378.46392
• Monoisotopic Mass: 378.14085058
• SMILES: c1c(cc(cc1C#Cc1ccccc1)C#Cc1ccccc1)C#Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)C#Cc1cc(C#Cc2ccccc2)cc(c1)C#Cc1ccccc1
• InChI: InChI=1S/C30H18/c1-4-10-25(11-5-1)16-19-28-22-29(20-17-26-12-6-2-7-13-26)24-30(23-28)21-18-27-14-8-3-9-15-27/h1-15,22-24H
• InChIKey: YUOGUVUAZGQYFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-tris(2-phenylethynyl)benzene
• IUPAC Traditional name: 1,3,5-tris(2-phenylethynyl)benzene
• Synonyms: 1,3,5-Tris(phenylethynyl)benzene

Database IDs

• CAS Number: 118688-56-5
• MDL Number: MFCD01861404
• PubChem SID: 162041390
• PubChem CID: 15439419

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 8.336453
• LogD (pH = 7.4): 8.336453
• Log P: 8.336453
• Molar Refractivity: 109.5678 cm^3
• Polarizability: 47.01686 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false