pentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),7,9,11,13,15(19),16-nonaene

• ChemBase ID: 128721
• Molecular Formular: C19H12
• Molecular Mass: 240.29858
• Monoisotopic Mass: 240.09390038
• SMILES: C1C=c2ccc3c4c2c2c1cccc2cc4ccc3
• Canonical SMILES: c1cc2cc3cccc4c3c3c2c(c1)CC=c3cc4
• InChI: InChI=1S/C19H12/c1-3-12-7-9-14-10-8-13-4-2-6-16-11-15(5-1)17(12)19(14)18(13)16/h1-7,9-11H,8H2
• InChIKey: QFPJPOONTXRLHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentacyclo[13.3.1.0^5,^1^8.0^8,^1^7.0^1^1,^1^6]nonadeca-1,3,5(18),7,9,11,13,15(19),16-nonaene
• IUPAC Traditional name: pentacyclo[13.3.1.0^5,^1^8.0^8,^1^7.0^1^1,^1^6]nonadeca-1,3,5(18),7,9,11,13,15(19),16-nonaene
• Synonyms: 2H-benzo[cd]pyrene; Olympicene

Database IDs

• PubChem SID: 162223027
• PubChem CID: 14008926
• Chemspider ID: 19896409
• Wikipedia Title: Olympicene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.7505317
• LogD (pH = 7.4): 4.7505317
• Log P: 4.7505317
• Molar Refractivity: 81.5938 cm^3
• Polarizability: 33.1665 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: white powder
• Boiling Point: 511.754 °C at 760 mmHg
• Flash Point: 254.195 °C
• Density: 1.28 g/cm^3