hexacyclo[9.9.2.02,7.08,21.012,17.018,22]docosa-1(20),2,4,6,8,10,12,14,16,18,21-undecaene

• ChemBase ID: 156820
• Molecular Formular: C22H12
• Molecular Mass: 276.33068
• Monoisotopic Mass: 276.09390038
• SMILES: c1ccc2c(c1)c1ccc3c4c1c2ccc4c1c3cccc1
• Canonical SMILES: c1ccc2c(c1)c1ccc3c4c1c2ccc4c1c3cccc1
• InChI: InChI=1S/C22H12/c1-2-6-14-13(5-1)17-9-10-19-15-7-3-4-8-16(15)20-12-11-18(14)21(17)22(19)20/h1-12H
• InChIKey: XAKRHFYJDSMEMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexacyclo[9.9.2.0^2,^7.0^8,^2^1.0^1^2,^1^7.0^1^8,^2^2]docosa-1(20),2,4,6,8,10,12,14,16,18,21-undecaene
• IUPAC Traditional name: hexacyclo[9.9.2.0^2,^7.0^8,^2^1.0^1^2,^1^7.0^1^8,^2^2]docosa-1(20),2,4,6,8,10,12,14,16,18,21-undecaene
• Synonyms: Indeno[1,2,3-cd]fluoranthene; 茚并[1,2,3-cd]荧蒽

Database IDs

• CAS Number: 193-43-1
• MDL Number: MFCD00215901
• Beilstein Number: 1970675
• PubChem SID: 162250957; 24892203
• PubChem CID: 67450

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.6051326
• LogD (pH = 7.4): 5.6051326
• Log P: 5.6051326
• Molar Refractivity: 90.937 cm^3
• Polarizability: 42.010666 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): C22H12

DETAILS

Sigma Aldrich - BCR267

Legal Information
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