1-ethynyl-4-[2-(4-ethynylphenyl)ethynyl]benzene

• ChemBase ID: 24854
• Molecular Formular: C18H10
• Molecular Mass: 226.272
• Monoisotopic Mass: 226.07825032
• SMILES: C(#Cc1ccc(C#C)cc1)c1ccc(C#C)cc1
• Canonical SMILES: C#Cc1ccc(cc1)C#Cc1ccc(cc1)C#C
• InChI: InChI=1S/C18H10/c1-3-15-5-9-17(10-6-15)13-14-18-11-7-16(4-2)8-12-18/h1-2,5-12H
• InChIKey: TWIVNHSGJOJLJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethynyl-4-[2-(4-ethynylphenyl)ethynyl]benzene
• IUPAC Traditional name: 1-ethynyl-4-[2-(4-ethynylphenyl)ethynyl]benzene
• Synonyms: 1-Ethynyl-4-[(4-ethynylphenyl)ethynyl]benzene; Bis(4-ethynylphenyl)acetylene

Database IDs

• CAS Number: 153295-62-6
• MDL Number: MFCD02269531
• PubChem SID: 160988161
• PubChem CID: 12160828

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.3959856
• LogD (pH = 7.4): 4.3959856
• Log P: 4.3959856
• Molar Refractivity: 64.2392 cm^3
• Polarizability: 27.742737 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186-190°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false