tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaen-15-one

• ChemBase ID: 156686
• Molecular Formular: C15H8O
• Molecular Mass: 204.22342
• Monoisotopic Mass: 204.05751488
• SMILES: c1cc2ccc3cccc4c3c2c(c1)c4=O
• Canonical SMILES: O=c1c2cccc3c2c2c1cccc2cc3
• InChI: InChI=1S/C15H8O/c16-15-11-5-1-3-9-7-8-10-4-2-6-12(15)14(10)13(9)11/h1-8H
• InChIKey: IFCBMPOMNSORDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetracyclo[10.2.1.0^5,^1^4.0^8,^1^3]pentadeca-1(14),2,4,6,8,10,12-heptaen-15-one
• IUPAC Traditional name: tetracyclo[10.2.1.0^5,^1^4.0^8,^1^3]pentadeca-1(14),2,4,6,8,10,12-heptaen-15-one
• Synonyms: 4H-Cyclopenta[def]phenanthren-4-one; 4H-环戊二烯并[def]菲-4-酮

Database IDs

• CAS Number: 5737-13-3
• MDL Number: MFCD00215962
• Beilstein Number: 2095574
• PubChem SID: 24892224; 162250823
• PubChem CID: 21963

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4383066
• LogD (pH = 7.4): 3.4383066
• Log P: 3.4383066
• Molar Refractivity: 63.4759 cm^3
• Polarizability: 26.920311 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

DETAILS

Sigma Aldrich - BCR338

Legal Information
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