10-[(2H)oxy](10,11-13C2,10,11,11-2H3)pentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaene; 18-[(2H)oxy](18,19-13C2,18,19,19-2H3)pentacyclo[11.6.1.02,11.05,10.017,20]icosa-1,3,5,7,9,11,13,15,17(20)-nonaene

• ChemBase ID: 167524
• Molecular Formular: C40H28O2
• Molecular Mass: 544.61973935
• Monoisotopic Mass: 544.22234949
• SMILES: c1cc2[13CH]([13CH2]c3c4c(cc(c1)c23)c1c(cc4)cccc1)O.c1ccc2c(c1)cc1c3c(cc4c1c2[13CH2][13CH]4O)cccc3
• Canonical SMILES: O[13CH]1[13CH2]c2c3c1cc1ccccc1c3cc1c2cccc1.O[13CH]1[13CH2]c2c3c1cccc3cc1c2ccc2c1cccc2
• InChI: InChI=1S/2C20H14O/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*1-10,19,21H,11H2/i2*11+1,19+1
• InChIKey: BIZMKVMIDRSFFF-WJQBKPJPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-[(^2H)oxy](10,11-^1^3C₂,10,11,11-^2H₃)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-nonaene; 18-[(^2H)oxy](18,19-^1^3C₂,18,19,19-^2H₃)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)-nonaene
• IUPAC Traditional name: 10-[(^2H)oxy](10,11-^1^3C₂,10,11,11-^2H₃)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-nonaene; 18-[(^2H)oxy](18,19-^1^3C₂,18,19,19-^2H₃)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)-nonaene
• Synonyms: 1,2-Dihydro-benz[j]aceanthrylen-2-ol-13C2,d4 and 5,6-Dihydro-benz[e]aceanthrylen-6-ol-13C2,d4

Database IDs

• PubChem SID: 162261657
• PubChem CID: 71316134

CALCULATED PROPERTIES

• Acid pKa: 14.3959465
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.273982
• LogD (pH = 7.4): 4.273982
• Log P: 4.273982
• Molar Refractivity: 85.2043 cm^3
• Polarizability: 36.90108 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane Dimethyl Formamide; Methanol; Tetrahydrofuran
• Apperance: Brown Solid

DETAILS

Toronto Research Chemicals - D448412

Intermediate in the synthesis of polycyclic aromatic systems.