1H-phenalene

• ChemBase ID: 128911
• Molecular Formular: C13H10
• Molecular Mass: 166.2185
• Monoisotopic Mass: 166.07825032
• SMILES: c1c2cccc3C=CCc(c23)cc1
• Canonical SMILES: C1=Cc2c3c(C1)cccc3ccc2
• InChI: InChI=1S/C13H10/c1-4-10-6-2-8-12-9-3-7-11(5-1)13(10)12/h1-8H,9H2
• InChIKey: XDJOIMJURHQYDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-phenalene
• IUPAC Traditional name: phenalene
• Synonyms: Perinaphthene; Phenalene

Database IDs

• CAS Number: 203-80-5
• PubChem SID: 162223213
• PubChem CID: 9149
• CHEBI ID: 33082
• Chemspider ID: 8795
• Wikipedia Title: Phenalene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6911864
• LogD (pH = 7.4): 3.6911864
• Log P: 3.6911864
• Molar Refractivity: 56.506 cm^3
• Polarizability: 22.699305 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true