| 1023307-02-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻喃类
• CAS: 1023307-02-9
• 化学式: C₃₃H₃₀O₄S₂
• 分子量: 554.731
• InChiKey: MVHOSIVPHPDYJJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.5
• 重原子数：
  39
• 可旋转键数：
  4
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  38.9
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  、 trimethoxonium tetrafluoroborate 在 2,6-二叔丁基吡啶 作用下， 以 氘代氯仿 为溶剂， 反应 22.0h， 生成
  参考文献：
  名称：

  Synthesis and Structure of a Hexacoordinate Carbon Compound

  摘要：

  In an exploration of six coordination and hypervalence in carbon compounds, steric constraints have been employed to bring four ether O atoms in close proximity to an allenic carbon atom. The dimethylated dication 2 is confirmed to have hexacoordinate carbon by experimental charge density analysis and DFT calculations and is arguably hypervalent.

  DOI：

  10.1021/ja710423d

文献信息

• Synthesis and Structure of a Hexacoordinate Carbon Compound
  作者：Torahiko Yamaguchi、Yohsuke Yamamoto、Daisuke Kinoshita、Kin-ya Akiba、Yun Zhang、Christopher A. Reed、Daisuke Hashizume、Fujiko Iwasaki

  DOI：10.1021/ja710423d

  日期：2008.6.1

  In an exploration of six coordination and hypervalence in carbon compounds, steric constraints have been employed to bring four ether O atoms in close proximity to an allenic carbon atom. The dimethylated dication 2 is confirmed to have hexacoordinate carbon by experimental charge density analysis and DFT calculations and is arguably hypervalent.