(10,11-13C2)pentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-10-one; (18,19-13C2)pentacyclo[11.6.1.02,11.05,10.017,20]icosa-1,3,5,7,9,11,13,15,17(20)-nonaen-18-one

• ChemBase ID: 161196
• Molecular Formular: C40H24O2
• Molecular Mass: 540.58797935
• Monoisotopic Mass: 540.19104936
• SMILES: c1cc2[13C](=O)[13CH2]c3c4c(cc(c1)c23)c1c(cc4)cccc1.c1ccc2c(c1)cc1c3c(cc4c1c2[13CH2][13C]4=O)cccc3
• Canonical SMILES: O=[13C]1[13CH2]c2c3c1cc1ccccc1c3cc1c2cccc1.O=[13C]1[13CH2]c2c3c1cccc3cc1c2ccc2c1cccc2
• InChI: InChI=1S/2C20H12O/c21-19-11-17-15-8-4-1-5-12(15)9-16-14-7-3-2-6-13(14)10-18(19)20(16)17;21-19-11-18-15-9-8-12-4-1-2-6-14(12)17(15)10-13-5-3-7-16(19)20(13)18/h2*1-10H,11H2/i2*11+1,19+1
• InChIKey: PWEQHGADZIVAKT-WJQBKPJPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10,11-^1^3C₂)pentacyclo[10.7.1.0^2,^7.0^9,^2^0.0^1^3,^1^8]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-10-one; (18,19-^1^3C₂)pentacyclo[11.6.1.0^2,^1^1.0^5,^1^0.0^1^7,^2^0]icosa-1,3,5,7,9,11,13,15,17(20)-nonaen-18-one
• IUPAC Traditional name: (10,11-^1^3C₂)pentacyclo[10.7.1.0^2,^7.0^9,^2^0.0^1^3,^1^8]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-10-one; (18,19-^1^3C₂)pentacyclo[11.6.1.0^2,^1^1.0^5,^1^0.0^1^7,^2^0]icosa-1,3,5,7,9,11,13,15,17(20)-nonaen-18-one
• Synonyms: Benz[j]aceanthrylen-2(1H)-one13C2 and Benz[e]aceanthrylen-6(5H)-one13C2

Database IDs

• PubChem SID: 162255331
• PubChem CID: 71313661

CALCULATED PROPERTIES

• Acid pKa: 12.372777
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3604174
• LogD (pH = 7.4): 4.360413
• Log P: 4.360418
• Molar Refractivity: 84.4753 cm^3
• Polarizability: 36.24742 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide; Dimethylformamide; Tetrahydrofuran
• Apperance: Brown Solid

DETAILS

Toronto Research Chemicals - B183542

Intermediate in the synthesis of polycyclic aromatic systems.