(1,2,3,3a,3a^{1},10a-13C6)pyrene

• ChemBase ID: 177131
• Molecular Formular: C16H10
• Molecular Mass: 208.20652903
• Monoisotopic Mass: 208.09837935
• SMILES: [13cH]1[13cH][13cH][13c]2[13c]3[13c]1ccc1c3c(cc2)ccc1
• Canonical SMILES: [13cH]1[13cH][13c]2ccc3c4[13c]2[13c]([13cH]1)ccc4ccc3
• InChI: InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H/i1+1,3+1,4+1,11+1,12+1,15+1
• InChIKey: BBEAQIROQSPTKN-KJFLWNQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2,3,3a,3a^{1},10a-^1^3C₆)pyrene
• IUPAC Traditional name: (1,2,3,3a,3a^{1},10a-^1^3C₆)pyrene
• Synonyms: Benzo[def]phenanthrene-13C6; NSC 17534-13C6; NSC 66449-13C6; Pyrene-13C6

Database IDs

• PubChem SID: 164233041
• PubChem CID: 71751882

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.2839274
• LogD (pH = 7.4): 4.2839274
• Log P: 4.2839274
• Molar Refractivity: 66.7226 cm^3
• Polarizability: 30.026266 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P849003

Labelled Pyrene. Occurs in coal tar. Also obtained by the destructive hydrogenation of hard coal.

REFERENCES

• Winterstein, et al.: Z. Physiol. Chem., 230, 162 (1934)