2,4,6,8-Tetramethyl-dibenzothiophene | 31317-09-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻吩类
• 英文名称: 2,4,6,8-Tetramethyl-dibenzothiophene
• 英文别名: 2,4,6,8-Tetramethyldibenzothiophene；2,4,6,8-tetramethyldibenzothiophene
• CAS: 31317-09-6
• 化学式: C₁₆H₁₆S
• 分子量: 240.369
• InChiKey: PWZYSQKXNQYCFX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.7
• 重原子数：
  17
• 可旋转键数：
  0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  28.2
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为产物：
  描述：

  methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate;hydrochloride 在 thallium(III) trifluoroacetate 作用下， 以 various solvent(s) 为溶剂， 生成 2,4,6,8-Tetramethyl-dibenzothiophene
  参考文献：
  名称：

  Redox and EPR Spectral Behaviour of Radical Cations of Dibenzothiophene and Some of its Derivatives.

  摘要：

  The radical cations of dibenzothiophene 1 and its 2,8-[H-2(2)]-isotopomer (2), a series of methylated dibenzothiophenes, viz. 2,8- (3), 3,7- (4) and 4,6-dimethyldibenzothiophene (5), and 2,4,6,8-tetramethyldibenzothiophene (6), as well as 2,2'-(7) and 4,4'-bidibenzothiophene (8) have been generated in 1,1,1,3,3,3-hexafluoropropan-2-ol, mostly by Tl-III trifluoroacetate or 4-tolyl-Tl-III trifluoroacetate oxidation. From the hyperfine coupling constants obtained, it is concluded that the 2- and 4-positions of 1(.+) are the carbon atoms possessing the highest spin density. This assignment agrees with results of high-level quantum-chemical calculations, placing the B-2(1) state as the lowest energy level of 1(.+).

  DOI：

  10.3891/acta.chem.scand.51-0492

文献信息

• LIGHT EMITTING DEVICE AND COMPOSITION USED IN THE SAME
  申请人：Sumitomo Chemical Company, Limited

  公开号：US20170117491A1

  公开（公告）日：2017-04-27

  A light emitting device includes an anode, a cathode, and first and second organic layers disposed between the anode and the cathode. The first organic layer is a layer obtained by using a composition including a compound represented by the formula (H-A) and a metal complex represented by the formula (1). The second organic layer is a layer obtained by using a polymer compound including a constitutional unit having a cross-linkable group. wherein the atoms, groups and rings in formulas (H-A) and (1) are defined in the specification.
• Redox and EPR Spectral Behaviour of Radical Cations of Dibenzothiophene and Some of its Derivatives.
  作者：Lennart Eberson、Michael P. Hartshorn、Ola Persson、Finn Radner、Suzanne Fery-Forgues、Wenjun Shi、Stenbjörn Styring、Cecilia Tommos、Kurt Warncke、Bryan R. Wood

  DOI：10.3891/acta.chem.scand.51-0492

  日期：——

  The radical cations of dibenzothiophene 1 and its 2,8-[H-2(2)]-isotopomer (2), a series of methylated dibenzothiophenes, viz. 2,8- (3), 3,7- (4) and 4,6-dimethyldibenzothiophene (5), and 2,4,6,8-tetramethyldibenzothiophene (6), as well as 2,2'-(7) and 4,4'-bidibenzothiophene (8) have been generated in 1,1,1,3,3,3-hexafluoropropan-2-ol, mostly by Tl-III trifluoroacetate or 4-tolyl-Tl-III trifluoroacetate oxidation. From the hyperfine coupling constants obtained, it is concluded that the 2- and 4-positions of 1(.+) are the carbon atoms possessing the highest spin density. This assignment agrees with results of high-level quantum-chemical calculations, placing the B-2(1) state as the lowest energy level of 1(.+).