(2H12)hexacyclo[16.3.1.02,7.08,21.011,20.014,19]docosa-1(21),2,4,6,8,10,12,14,16,18(22),19-undecaene

• ChemBase ID: 171587
• Molecular Formular: C22H12
• Molecular Mass: 276.33068
• Monoisotopic Mass: 276.09390038
• SMILES: c1c2c3c4c(c1)ccc1c4c(ccc1)cc3c1c2cccc1
• Canonical SMILES: c1ccc2c(c1)c1cc3cccc4c3c3c1c2ccc3cc4
• InChI: InChI=1S/C22H12/c1-2-7-17-16(6-1)18-11-10-14-9-8-13-4-3-5-15-12-19(17)22(18)21(14)20(13)15/h1-12H
• InChIKey: SXQBHARYMNFBPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₁₂)hexacyclo[16.3.1.0^2,^7.0^8,^2^1.0^1^1,^2^0.0^1^4,^1^9]docosa-1(21),2,4,6,8,10,12,14,16,18(22),19-undecaene
• IUPAC Traditional name: (^2H₁₂)hexacyclo[16.3.1.0^2,^7.0^8,^2^1.0^1^1,^2^0.0^1^4,^1^9]docosa-1(21),2,4,6,8,10,12,14,16,18(22),19-undecaene
• Synonyms: 1,10-(1,2-Phenylene)pyrene-d12; 1,10-(o-Phenylene)pyrene-d12; Indeno(1,2,3-cd)pyrene-d12; Indeno[1,2,3-cd]pyrene-d12

Database IDs

• PubChem SID: 164227497
• PubChem CID: 71749475

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: 42.065918 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - I510962

Labelled analogue of Indeno[1,2,3-cd]pyrene, a polycyclic aromatic hydrocarbon (PAH) and a known carcinogen. Indeno[ 1,2,3-cd]pyrene is listed as a priority pollutant by the Environmental Protection Agency (EPA). Indeno[1,2,3-cd]pyrene has been detected i

REFERENCES

• Rice, J.E. et al.: J. Org. Chem., 51, 2428 (1986)
• Smith, C.J. et al.: Food Clin. Toxicol., 38, 637 (1986)
• Panalaks, T.: J. Environ. Sci. Health. Part B Pest. Food Cont. Agric. Wastes, B11, 299 (1986)