(2H12)hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(22),2,4(21),5,7,9,11,13,15,17,19-undecaene

• ChemBase ID: 161282
• Molecular Formular: C22H12
• Molecular Mass: 276.33068
• Monoisotopic Mass: 276.09390038
• SMILES: c1c2c3c4c(c1)ccc1c4c4c(cc1)cccc4c3ccc2
• Canonical SMILES: c1cc2ccc3c4c2c(c1)c1cccc2c1c4c(cc3)cc2
• InChI: InChI=1S/C22H12/c1-3-13-7-9-15-11-12-16-10-8-14-4-2-6-18-17(5-1)19(13)21(15)22(16)20(14)18/h1-12H
• InChIKey: GYFAGKUZYNFMBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₁₂)hexacyclo[12.8.0.0^2,^1^1.0^3,^8.0^4,^2^1.0^1^7,^2^2]docosa-1(22),2,4(21),5,7,9,11,13,15,17,19-undecaene
• IUPAC Traditional name: (^2H₁₂)hexacyclo[12.8.0.0^2,^1^1.0^3,^8.0^4,^2^1.0^1^7,^2^2]docosa-1(22),2,4(21),5,7,9,11,13,15,17,19-undecaene
• Synonyms: NSC 89275-d12; Benzo[ghi]perylene-d12; 1,12-Benzoperylene-d12; 1,12-Benzperylene-d12

Database IDs

• PubChem SID: 162255417
• PubChem CID: 12073192

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: 42.067703 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - B207702

Labelled analogue of Benzo[ghi]perylene, one of the polycyclic aromatic hydrocarbons (PAH’s), an environmental pollutant with potential carcinogenic activity.

REFERENCES

• Alves, C. et al.: Atmos. Environ., 35, 5485 (2001)
• Jaward, F. et al.: Environ. Sci. Technol., 38, 2523 (2001)
• Lee, R. et al.: Environ. Sci. Technol., 39, 1436 (2001)
• Augusto, S. et al.: Environ. Pollut., 158, 483 (2001)