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2,5-Cyclohexadiene-1,4-dione,2,6-diphenyl- | 2887-97-0

2,5-Cyclohexadiene-1,4-dione,2,6-diphenyl-结构式图片|2887-97-0结构式图片
2,5-Cyclohexadiene-1,4-dione,2,6-diphenyl-
2887-97-0
C18H12O2
260.28668
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:2,5-Cyclohexadiene-1,4-dione,2,6-diphenyl-结构式
6451462
名称和标识符
InChIKey SMDLELADPFDJCZ-UHFFFAOYSA-N
Inchi InChI=1S/C18H12O2/c19-15-11-16(13-7-3-1-4-8-13)18(20)17(12-15)14-9-5-2-6-10-14/h1-12H
SMILES O=C1C=C(C2C=CC=CC=2)C(=O)C(C2C=CC=CC=2)=C1
别名信息
- 中文别名 -
- 英文别名 -
  • 2,5-Cyclohexadiene-1,4-dione,2,6-diphenyl-
  • 2,6-diphenylcyclohexa-2,5-diene-1,4-dione
  • 2,6-Diphenylbenzoquinone
  • SCHEMBL987908
  • 2,5-Cyclohexadiene-1,4-dione, 2,6-diphenyl-
  • DTXSID30183072
  • BDBM50340590
  • 2,6-diphenyl-[1,4]benzoquinone
  • 2,6-diphenyl-1,4-benzoquinone
  • AKOS005216330
  • CHEMBL1762679
  • 2887-97-0
物化性质
实验特性
PSA 34.14
计算特性
精确分子量 260.08376
氢键供体数量 0
氢键受体数量 2
可旋转化学键数量 2
同位素质量 260.083729621g/mol
重原子数量 20
复杂度 418
同位素原子数量 0
确定原子立构中心数量 0
不确定原子立构中心数量 0
确定化学键立构中心数量 0
不确定化学键立构中心数量 0
共价键单元数量 1
疏水参数计算参考值(XlogP) 3.3
拓扑分子极性表面积 34.1Ų
合成路线

合成路线:1 步

参考文献:
Product subclass 8: alkynyl-,aryl-, and alkenyl-substituted benzo-1,4-quinones
Balci, M.; et al, Science of Synthesis, 2006, 28, 131-156

合成路线:1 步

反应条件:
参考文献:
Synthesis and evaluation of arylquinones as BACE1 inhibitors, β-amyloid peptide aggregation inhibitors, and destabilizers of preformed β-amyloid fibrils
Ortega, Andrea; et al, Bioorganic & Medicinal Chemistry Letters, 2011, 21(8), 2183-2187

合成路线:1 步

反应条件:
参考文献:
Tandem oxidation-oxidative C-H/C-H cross-coupling: synthesis of arylquinones from hydroquinones
Zhang, Shuai; et al, Chemical Communications (Cambridge, 2013, 49(40), 4558-4560

合成路线:1 步

反应条件:
参考文献:
Oxidative coupling of quinones and aromatic compounds by palladium(II) acetate
Itahara, Toshio, Journal of Organic Chemistry, 1985, 50(26), 5546-50

合成路线:1 步

反应条件:
参考文献:
Palladium-Catalyzed Direct C-H Functionalization of Benzoquinone
Walker, Sarah E.; et al, Angewandte Chemie, 2014, 53(50), 13876-13879

合成路线:2 步

参考文献:
Product subclass 8: alkynyl-,aryl-, and alkenyl-substituted benzo-1,4-quinones
Balci, M.; et al, Science of Synthesis, 2006, 28, 131-156
相关文献
  • 1. CCXLVIII.—The direct formation of quinones from 2 : 6-disubstituted derivatives of 4-nitrophenol
    Edward Charles Snell Jones,James Kenner J. Chem. Soc. 1931 1842
  • 2. Arylation of quinones with arenes and palladium acetate
    Toshio Itahara J. Chem. Soc. Chem. Commun. 1981 859
  • 3. Light-induced and related reactions of quinones. Part VIII. Some (2-hydroxyalkyl)-, phenethyl-, (2-ethoxycarbonylethyl)-, and styryl-1,4-benzoquinones
    J. Malcolm Bruce,David Creed,K. Dawes J. Chem. Soc. C 1971 3749
  • 4. Photochemical rearrangement of dibenzo[1,4]dioxins proceeds through reactive spirocyclohexadienone and biphenylquinone intermediates
    Sierra Rayne,Ryan Sasaki,Peter Wan Photochem. Photobiol. Sci. 2005 4 876
  • 5. Antioxidative properties of phenyl-substituted phenols. Part I. The mechanism of synergism between 4-alkoxy-2,6-diphenylphenols and ββ′disubstituted diethyl sulphides
    Cornelis R. H. I. de Jonge,Hendrik J. Hageman,Willem G. B. Huysmans,Willem J. Mijs J. Chem. Soc. Perkin Trans. 2 1973 1276
专业数据库参考
PubChemId 6451462
化合物详情(旧版)

SMILES

O=C1C=C(C2=CC=CC=C2)C(=O)C(=C1)C3=CC=CC=C3

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