13-phosphatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene

• ChemBase ID: 125555
• Molecular Formular: C12H9P
• Molecular Mass: 184.173621
• Monoisotopic Mass: 184.04418692
• SMILES: C12=CC=CC3=CC=CC(=CC=C2)P13
• Canonical SMILES: C1=CC2=CC=CC3=CC=CC(=C1)P23
• InChI: InChI=1S/C12H9P/c1-4-10-6-2-8-12-9-3-7-11(5-1)13(10)12/h1-9H
• InChIKey: WUQJAIJKIZBETK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-phosphatricyclo[7.3.1.0^5,^1^3]trideca-1,3,5,7,9,11-hexaene
• IUPAC Traditional name: 9b-phosphaphenalene
• Synonyms: Phosphaphenalene; 9b-Phosphaphenalene

Database IDs

• CAS Number: 25043-12-3
• PubChem SID: 162219905
• PubChem CID: 57507438
• Wikipedia Title: 9b-Phosphaphenalene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 0.33312827
• LogD (pH = 7.4): 0.14614147
• Log P: -0.0298
• Molar Refractivity: 69.9048 cm^3
• Polarizability: 21.968893 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true