pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene

• ChemBase ID: 156110
• Molecular Formular: C22H14
• Molecular Mass: 278.34656
• Monoisotopic Mass: 278.10955045
• SMILES: c1ccc2c(c1)ccc1c2ccc2c1c1ccccc1cc2
• Canonical SMILES: c1ccc2c(c1)ccc1c2ccc2c1c1ccccc1cc2
• InChI: InChI=1S/C22H14/c1-3-7-18-15(5-1)11-14-21-20(18)13-12-17-10-9-16-6-2-4-8-19(16)22(17)21/h1-14H
• InChIKey: YZWGEMSQAMDWEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentacyclo[12.8.0.0^2,^1^1.0^3,^8.0^1^5,^2^0]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
• IUPAC Traditional name: benzo[C]chrysene
• Synonyms: Benzo[c]chrysene; 苯并[c]屈

Database IDs

• CAS Number: 194-69-4
• MDL Number: MFCD00667762
• Beilstein Number: 1876196
• PubChem SID: 162250248; 24892192
• PubChem CID: 9135

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.931153
• LogD (pH = 7.4): 5.931153
• Log P: 5.931153
• Molar Refractivity: 91.8588 cm^3
• Polarizability: 41.185825 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Temperature: 2-8°C

Product Information

• Grade: BCR® certified Reference Material
• Empirical Formula (Hill Notation): C22H14

DETAILS

Sigma Aldrich - BCR140

Legal Information
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