cyclohexa-1,1(6),2,3,4,5-hexaene

• ChemBase ID: 126097
• Molecular Formular: C6
• Molecular Mass: 72.0642
• Monoisotopic Mass: 72
• SMILES: C1=C=C=C=C=C=1
• Canonical SMILES: C1=C=C=C=C=C=1
• InChI: InChI=1S/C6/c1-2-4-6-5-3-1
• InChIKey: PXCDDPIOUAJVRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohexa-1,1(6),2,3,4,5-hexaene
• IUPAC Traditional name: benzotriyne
• Synonyms: Benzotriyne

Database IDs

• PubChem SID: 162220438
• PubChem CID: 12334440
• Wikipedia Title: Benzotriyne

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.421532
• LogD (pH = 7.4): 1.421532
• Log P: 1.421532
• Molar Refractivity: 25.6902 cm^3
• Polarizability: 7.761796 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true