9-(4-bromophenyl)-3-methyl-1-phenyl-<4,5,6,7>-tetrahydrobenzothieno<3,2-b><6aλ⁴>thia<1,6>diazapentalene

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 9-(4-bromophenyl)-3-methyl-1-phenyl-<4,5,6,7>-tetrahydrobenzothieno<3,2-b><6aλ⁴>thia<1,6>diazapentalene
• 英文别名: 15-(4-Bromophenyl)-11-methyl-13-phenyl-8,14lambda4-dithia-13,15-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),10(14),11-tetraene；15-(4-bromophenyl)-11-methyl-13-phenyl-8,14λ4-dithia-13,15-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),10(14),11-tetraene
• 化学式: C₂₄H₂₁BrN₂S₂
• 分子量: 481.48
• InChiKey: MCQAOHJDEJQCID-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.58
• 重原子数：
  29
• 可旋转键数：
  2
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  53.9
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  4,5-dimethyl-2-phenylisothiazolium perchlorate 、 2-(4-bromophenyl)-4,5,6,7-tetrahydrobenzoisothiazoliumperchlorate 在 二环己胺 作用下， 以 甲醇 、 二甲基亚砜 为溶剂， 反应 0.5h， 以35%的产率得到9-(4-bromophenyl)-3-methyl-1-phenyl-<4,5,6,7>-tetrahydrobenzothieno<3,2-b><6aλ⁴>thia<1,6>diazapentalene
  参考文献：
  名称：

  Base-induced reactions of isothiazolium salts with active 5-methyl or 5-methylene groups

  摘要：

  It is shown that N-phenyl-substituted isothiazolium salts 2/3a-e with active 5-methyl or 5-methylene groups can easily be obtained by reaction of beta-thiocyanatovinylaldehydes 1 and substituted anilines. Based on a wide variety of isothiazolium salts accessible in that way, a study of their various reaction products, e.g. 1,6-diphenyl-substituted thiadiazapentalenes 4a-d, 5a-j and special spiro compounds 6, and the influence of donor and acceptor substituents becomes possible. The structure of the basic skeleton of the thiadiazapentalenes was confirmed by X-ray analysis and ab initio MO calculations. Some mechanistic aspects are supported by the MO results.

  DOI：

  10.1002/prac.19953370140