hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1,3,5,7,9,11,13,15,17,19-decaene

• ChemBase ID: 126707
• Molecular Formular: C20H10
• Molecular Mass: 250.2934
• Monoisotopic Mass: 250.07825032
• SMILES: c1cc2ccc3ccc4ccc5ccc1c1c2c3c4c51
• Canonical SMILES: c1cc2ccc3c4c2c2c1ccc1c2c4c(cc1)cc3
• InChI: InChI=1S/C20H10/c1-2-12-5-6-14-9-10-15-8-7-13-4-3-11(1)16-17(12)19(14)20(15)18(13)16/h1-10H
• InChIKey: VXRUJZQPKRBJKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexacyclo[11.5.2.0^4,^1^7.0^7,^1^6.0^1^0,^1^5.0^1^4,^1^8]icosa-1,3,5,7,9,11,13,15,17,19-decaene
• IUPAC Traditional name: corannulene
• Synonyms: [5]circulene; Corannulene

Database IDs

• CAS Number: 5821-51-2
• PubChem SID: 162221035
• PubChem CID: 11831840
• Chemspider ID: 10006487
• Wikipedia Title: Corannulene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.947384
• LogD (pH = 7.4): 4.947384
• Log P: 4.947384
• Molar Refractivity: 82.251 cm^3
• Polarizability: 38.570175 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Safety Statements: R