hexacyclo[10.10.2.02,7.08,24.015,23.016,21]tetracosa-1(22),2,4,6,8,10,12,14,16,18,20,23-dodecaene

• ChemBase ID: 156174
• Molecular Formular: C24H14
• Molecular Mass: 302.36796
• Monoisotopic Mass: 302.10955045
• SMILES: c1ccc2c(c1)cc1c3ccccc3c3cccc4c3c1c2cc4
• Canonical SMILES: c1ccc2c(c1)c1ccc3c4c1c(c2)c1ccccc1c4ccc3
• InChI: InChI=1S/C24H14/c1-2-8-17-16(6-1)14-22-19-10-4-3-9-18(19)20-11-5-7-15-12-13-21(17)24(22)23(15)20/h1-14H
• InChIKey: KGHMWBNEMFNJFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexacyclo[10.10.2.0^2,^7.0^8,^2^4.0^1^5,^2^3.0^1^6,^2^1]tetracosa-1(22),2,4,6,8,10,12,14,16,18,20,23-dodecaene
• IUPAC Traditional name: dibenzo[a,e]pyrene
• Synonyms: Dibenzo[a,e]pyrene; 二苯并[a,e]芘

Database IDs

• CAS Number: 192-65-4
• MDL Number: MFCD00040155
• Beilstein Number: 2054070
• PubChem SID: 162250312; 24892186
• PubChem CID: 9126

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.262881
• LogD (pH = 7.4): 6.262881
• Log P: 6.262881
• Molar Refractivity: 99.623 cm^3
• Polarizability: 45.452606 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): C24H14

DETAILS

Sigma Aldrich - BCR133

Legal Information
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