trimethyl-[(1Z,6E,11E,16Z)-4,9,14-tris(trimethylsilyl)-3,8,13,20-tetrathiapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1,4,6,9,11,14,16,18-octaen-19-yl]silane | 1568022-11-6

• 分子结构分类: 有机化合物 - 有机金属化合物 - 有机类金属化合物
• 英文名称: trimethyl-[(1Z,6E,11E,16Z)-4,9,14-tris(trimethylsilyl)-3,8,13,20-tetrathiapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1,4,6,9,11,14,16,18-octaen-19-yl]silane
• CAS: 1568022-11-6
• 化学式: C₂₈H₄₀S₄Si₄
• 分子量: 617.232
• InChiKey: GOUKLQCHJYMDLN-ZJPXOPNDSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.09
• 重原子数：
  36
• 可旋转键数：
  4
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  101
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  在 正丁基锂 、 copper dichloride 作用下， 以 乙醚 、 正己烷 为溶剂， 反应 3.5h， 以38%的产率得到trimethyl-[(1Z,6E,11E,16Z)-4,9,14-tris(trimethylsilyl)-3,8,13,20-tetrathiapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1,4,6,9,11,14,16,18-octaen-19-yl]silane
  参考文献：
  名称：

  Synthesis and Characterization of Cyclooctatetrathiophenes with Different Connection Sequences

  摘要：

  Based on the selectivity of deprotonation of 5,5'-bistrimethylsilyl-2,3'-bithiophene (4) in the presence of n-BuLi, three new cyclooctatetrathiophenes (COThs), COTh-1, COTh-2, and COTh-3 have been efficiently developed via intermolecular or intramolecular cyclizations. Their crystal structures clearly show that the different connectivity sequence of the thiophene rings in the molecules. The CV data and UV-vis absorbance spectra of COThs are also described. In addition, the time-dependent density functional theory (TDDFT) calculations accurately reproduce experimental observations and afford band assignment.

  DOI：

  10.1021/jo500278d

文献信息

• Synthesis and Characterization of Cyclooctatetrathiophenes with Different Connection Sequences
  作者：Yong Wang、Jinsheng Song、Li Xu、Yuhe Kan、Jianwu Shi、Hua Wang

  DOI：10.1021/jo500278d

  日期：2014.3.7

  Based on the selectivity of deprotonation of 5,5'-bistrimethylsilyl-2,3'-bithiophene (4) in the presence of n-BuLi, three new cyclooctatetrathiophenes (COThs), COTh-1, COTh-2, and COTh-3 have been efficiently developed via intermolecular or intramolecular cyclizations. Their crystal structures clearly show that the different connectivity sequence of the thiophene rings in the molecules. The CV data and UV-vis absorbance spectra of COThs are also described. In addition, the time-dependent density functional theory (TDDFT) calculations accurately reproduce experimental observations and afford band assignment.