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

快速询单

结构式：

2,5-Cyclohexadiene-1,4-dione,2,6-diphenyl-MOL文件

CAS号：

2887-97-0

英文名称：

2,5-Cyclohexadiene-1,4-dione,2,6-diphenyl-

分子式：

C₁₈H₁₂O₂

分子量：

260.286684989929

2,5-Cyclohexadiene-1,4-dione,2,6-diphenyl-(2887-97-0)名称与标识符

名称

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;

标识符

InChIKey：

SMDLELADPFDJCZ-UHFFFAOYSA-N

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(=CC(C=C1C1C=CC=CC=1)=O)C1C=CC=CC=1

2,5-Cyclohexadiene-1,4-dione,2,6-diphenyl-(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 : 34.1Å²

2,5-Cyclohexadiene-1,4-dione,2,6-diphenyl-(2887-97-0)合成路线

合成路线：1 步

_77%

反应条件：

1.1 Reagents: Tetrafluoroboric acid Catalysts: 1,2-Bis(diphenylphosphino)benzene , Palladium trifluoroacetate Solvents: Tetrahydrofuran , Water ; 24 h, rt
1.2 Reagents: Iron chloride (FeCl3) Solvents: Dichloromethane ; 1 h, rt

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

_44%

反应条件：

1.1 Reagents: 2,6-Dichloro-1,4-benzoquinone Catalysts: Palladium trifluoroacetate Solvents: Acetone ; 48 h, rt

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：1 步

_36%

反应条件：

1.1 Reagents: Dimethyl sulfoxide , Pivalic acid , Silver carbonate , Oxygen Catalysts: Palladium diacetate Solvents: Benzene ; 24 h, 140 °C

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

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：2 步

630-08-0

2887-97-0

844-51-9

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：

1.1 Reagents: Palladium diacetate Solvents: Acetic acid , Benzene

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

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

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

2,5-Cyclohexadiene-1,4-dione,2,6-diphenyl-(2887-97-0)名称与标识符

名称

标识符

2,5-Cyclohexadiene-1,4-dione,2,6-diphenyl-(2887-97-0)物化性质

实验特性

计算特性

2,5-Cyclohexadiene-1,4-dione,2,6-diphenyl-(2887-97-0)合成路线

2,5-Cyclohexadiene-1,4-dione,2,6-diphenyl-(2887-97-0)相关文献

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