pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene

• ChemBase ID: 126954
• Molecular Formular: C22H14
• Molecular Mass: 278.34656
• Monoisotopic Mass: 278.10955045
• SMILES: c12cc3ccc4ccccc4c3cc1c1ccccc1cc2
• Canonical SMILES: c1ccc2c(c1)ccc1c2cc2c(c1)ccc1c2cccc1
• InChI: InChI=1S/C22H14/c1-3-7-19-15(5-1)9-11-17-13-18-12-10-16-6-2-4-8-20(16)22(18)14-21(17)19/h1-14H
• InChIKey: KLIHYVJAYWCEDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentacyclo[12.8.0.0^3,^1^2.0^4,^9.0^1^7,^2^2]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
• IUPAC Traditional name: dibenzo[a,h]anthracene
• Synonyms: Dibenz(a,j)anthracene; Dibenz[a,j]anthracene; 二苯并[a,j]蒽

Database IDs

• CAS Number: 224-41-9
• MDL Number: MFCD00215859
• Beilstein Number: 2051201
• PubChem SID: 162221280; 24892182
• PubChem CID: 9176
• Chemspider ID: 8821
• Wikipedia Title: Dibenz(a,j)anthracene

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: 41.183273 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: colorless crystals
• Melting Point: 196 °C

Safety Information

• Storage Temperature: 2-8°C

Product Information

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

DETAILS

Sigma Aldrich - BCR095

Legal Information
BCR is a registered trademark of European Commission