pentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-19-one

• ChemBase ID: 156326
• Molecular Formular: C19H10O
• Molecular Mass: 254.2821
• Monoisotopic Mass: 254.07316494
• SMILES: c1cc2ccc3ccc4cccc5c4c3c2c(c1)C5=O
• Canonical SMILES: O=C1c2cccc3c2c2c4c1cccc4ccc2cc3
• InChI: InChI=1S/C19H10O/c20-19-14-5-1-3-11-7-9-13-10-8-12-4-2-6-15(19)17(12)18(13)16(11)14/h1-10H
• InChIKey: CLIKSBRDCNSYNO-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-1,3,5,7,9,11,13,15,17-nonaen-19-one
• IUPAC Traditional name: pentacyclo[13.3.1.0^5,^1^8.0^8,^1^7.0^1^1,^1^6]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-19-one
• Synonyms: 6H-Benzo[cd]pyren-6-one; 6H-苯并[cd]芘-6-酮

Database IDs

• CAS Number: 3074-00-8
• MDL Number: MFCD00215966
• Beilstein Number: 2052940
• PubChem SID: 162250464
• PubChem CID: 18310

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.4277835
• LogD (pH = 7.4): 4.4277835
• Log P: 4.4277835
• Molar Refractivity: 79.9261 cm^3
• Polarizability: 34.599834 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Temperature: 2-8°C

Product Information

• Grade: BCR® certified Reference Material
• Empirical Formula (Hill Notation): C19H10O

DETAILS

Sigma Aldrich - BCR339

Legal Information
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