(3,4,5,6,9,10,11-2H7)hexacyclo[10.10.2.02,7.08,24.015,23.017,22]tetracosa-1(23),2,4,6,8(24),9,11,13,15,17,19,21-dodecaene

• ChemBase编号: 166862
• 分子式: C24H14
• 平均质量: 302.36796
• 单一同位素质量: 302.10955045
• SMILES: c1ccc2c(c1)c1c3c(c2)ccc2c3c(ccc2)c2c1cccc2
• Canonical SMILES: c1ccc2c(c1)c1c3ccccc3c3c4c1c(c2)ccc4ccc3
• InChI: InChI=1S/C24H14/c1-2-8-18-16(6-1)14-17-13-12-15-7-5-11-20-19-9-3-4-10-21(19)24(18)23(17)22(15)20/h1-14H
• InChIKey: JNTHRSHGARDABO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3,4,5,6,9,10,11-^2H₇)hexacyclo[10.10.2.0^2,^7.0^8,^2^4.0^1^5,^2^3.0^1^7,^2^2]tetracosa-1(23),2,4,6,8(24),9,11,13,15,17,19,21-dodecaene
• IUPAC传统名: (3,4,5,6,9,10,11-^2H₇)hexacyclo[10.10.2.0^2,^7.0^8,^2^4.0^1^5,^2^3.0^1^7,^2^2]tetracosa-1(23),2,4,6,8(24),9,11,13,15,17,19,21-dodecaene
• 别名: Dibenzo[def,p]chrysene-d7; 1,2,9,10-Dibenzopyrene-d7; 1,2:3,4-Dibenzopyrene-d7; Dibenzo[a,l]pyrene; 2,3:4,5-Dibenzpyrene-d7; DBC-d7; 4,5,6,7-Dibenzpyrene-d7; Ba 51-090462-d7; NSC 90324-d7; Dibenzo[def,p]chrysene-d7

登记号

• PubChem SID: 162260995
• PubChem CID: 71315910

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 6.262881
• LogD (pH = 7.4): 6.262881
• Log P: 6.262881
• 摩尔折射率: 99.623 cm^3
• 极化性: 45.48756 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - D416947

Labelled Dibenzo[a,l]pyrene (D416945). An active metabolite from inhalation and dermal exposure to polycyclic aromatics hydrocarbons in hot mix asphalt paving workers. DBC is the most potent tumorigen that has been identified to date. Dibenzo[def,p]chryse

参考文献

• Anderson, L., et al.: Toxicol. Appl. Pharmacol., 199, 85 (2004)
• Yu, Z., et al.: Cancer Res., 66, 755 (2004)
• Shen, J., et al.: Toxicol. Sci., 95, 313 (2004)