2,5-diphenyl-1H-pyrrole

• ChemBase ID: 59363
• Molecular Formular: C16H13N
• Molecular Mass: 219.28112
• Monoisotopic Mass: 219.10479942
• SMILES: [nH]1c(ccc1c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1ccc([nH]1)c1ccccc1
• InChI: InChI=1S/C16H13N/c1-3-7-13(8-4-1)15-11-12-16(17-15)14-9-5-2-6-10-14/h1-12,17H
• InChIKey: RJCRXUOYULQDPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-diphenyl-1H-pyrrole
• IUPAC Traditional name: 2,5-diphenyl-1H-pyrrole
• Synonyms: 2,5-Diphenyl-1H-pyrrole

Database IDs

• MDL Number: MFCD00767151
• PubChem SID: 162064126
• PubChem CID: 244877

CALCULATED PROPERTIES

• Acid pKa: 15.258558
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 4.187583
• LogD (pH = 7.4): 4.187583
• Log P: 4.187583
• Molar Refractivity: 70.8442 cm^3
• Polarizability: 30.268097 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false