(10,11-13C2,10,11-2H2)pentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(19),2,4,6,8,10,12(20),13,15,17-decaene; (18,19-13C2,18,19-2H2)pentacyclo[11.6.1.02,11.05,10.017,20]icosa-1,3,5,7,9,11,13,15,17(20),18-decaene

• ChemBase ID: 161235
• Molecular Formular: C40H24
• Molecular Mass: 508.58917935
• Monoisotopic Mass: 508.20122012
• SMILES: c1cccc2c1ccc1c2cc2c3c1[13CH]=[13CH]c3ccc2.c1ccc2c(c1)c1cc3c(cccc3)c3c1c(c2)[13CH]=[13CH]3
• Canonical SMILES: c1cc2cc3c4ccccc4ccc3c3c2c(c1)[13CH]=[13CH]3.c1ccc2c(c1)cc1c3c2[13CH]=[13CH]c3cc2c1cccc2
• InChI: InChI=1S/2C20H12/c1-4-8-17-13(5-1)11-15-9-10-18-16-7-3-2-6-14(16)12-19(17)20(15)18;1-2-7-16-13(4-1)8-10-17-18-11-9-14-5-3-6-15(20(14)18)12-19(16)17/h2*1-12H/i9+1,10+1;9+1,11+1
• InChIKey: YRWVOUBNEFMCRW-ZAYNLEPASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10,11-^1^3C₂,10,11-^2H₂)pentacyclo[10.7.1.0^2,^7.0^9,^2^0.0^1^3,^1^8]icosa-1(19),2,4,6,8,10,12(20),13,15,17-decaene; (18,19-^1^3C₂,18,19-^2H₂)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),18-decaene
• IUPAC Traditional name: (10,11-^1^3C₂,10,11-^2H₂)pentacyclo[10.7.1.0^2,^7.0^9,^2^0.0^1^3,^1^8]icosa-1(19),2,4,6,8,10,12(20),13,15,17-decaene; (18,19-^1^3C₂,18,19-^2H₂)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),18-decaene
• Synonyms: Benz[7,8]aceanthrylene-13C2,d2 and Benz[4,5]aceanthrylene-13C2,d2; Benz[j]aceanthrylene-13C2,d2 and Benz[e]aceanthrylene-13C2,d2

Database IDs

• PubChem SID: 162255370
• PubChem CID: 71313685

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.3082714
• LogD (pH = 7.4): 5.3082714
• Log P: 5.3082714
• Molar Refractivity: 84.8054 cm^3
• Polarizability: 36.338425 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Aceate
• Apperance: Orange Solid
• Melting Point: >177°C (dec.)

Safety Information

• Storage Condition: Amber Vial, -20°C Freezer

DETAILS

Toronto Research Chemicals - B197912

Labelled Benz[j]aceanthrylene (B197910). Polycyclic aromatic hydrocarbons (PAHs) and their PAH-DNA adducts in lung tissues, and their ability to mutate the Ki-ras oncogene in PAH-induced tumors. Seven PAHs were studied: cyclopenta[cd]pyrene (CPP), benzo[a

REFERENCES

• Nesnow, S., et al.: Cancer Lett., 73, 73 (1993)
• Herzog, C., et al.: Cancer Res., 54, 4007 (1993)
• Prahalad, A., et al.: Carcinogenesis, 18, 1955 (1993)