cubane

• ChemBase ID: 126753
• Molecular Formular: C8H8
• Molecular Mass: 104.14912
• Monoisotopic Mass: 104.06260026
• SMILES: C12C3C4C1C1C2C3C41
• Canonical SMILES: C12C3C4C2C2C1C3C42
• InChI: InChI=1S/C8H8/c1-2-5-3(1)7-4(1)6(2)8(5)7/h1-8H
• InChIKey: TXWRERCHRDBNLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cubane
• IUPAC Traditional name: cubane
• Synonyms: Cubane; Pentacyclo[4.2.0.0^2,5.0^3,8.0^4,7]octane

Database IDs

• CAS Number: 277-10-1
• PubChem SID: 162221081
• PubChem CID: 136090
• CHEBI ID: 33014
• Chemspider ID: 119867
• Wikipedia Title: Cubane

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 0.44124916
• LogD (pH = 7.4): 0.44124916
• Log P: 0.44124916
• Molar Refractivity: 29.18 cm^3
• Polarizability: 11.820178 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 °C
• Density: 1.29 g/cm^3