2-methyl-9,10-bis(2-phenylethynyl)anthracene

• ChemBase ID: 798627
• Molecular Formular: C31H20
• Molecular Mass: 392.4905
• Monoisotopic Mass: 392.15650064
• SMILES: c1ccc2c(c3ccc(cc3c(c2c1)C#Cc1ccccc1)C)C#Cc1ccccc1
• Canonical SMILES: Cc1ccc2c(c1)c(C#Cc1ccccc1)c1c(c2C#Cc2ccccc2)cccc1
• InChI: InChI=1S/C31H20/c1-23-16-19-29-28(20-17-24-10-4-2-5-11-24)26-14-8-9-15-27(26)30(31(29)22-23)21-18-25-12-6-3-7-13-25/h2-16,19,22H,1H3
• InChIKey: KBIWITFMKHHGQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-9,10-bis(2-phenylethynyl)anthracene
• IUPAC Traditional name: 2-methyl-9,10-bis(2-phenylethynyl)anthracene
• Synonyms: 2-methyl-9,10-bis(phenylethynyl)-anthracene; 9,10-bis(phenylethynyl)-2-methylanthracene

Database IDs

• CAS Number: 51580-23-5

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 8.70776
• LogD (pH = 7.4): 8.70776
• Log P: 8.70776
• Molar Refractivity: 119.6728 cm^3
• Polarizability: 51.877354 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%