2(10),7(10)-di-n-hexyl-1,3,6,8(2,5)tetrathioena-2,7(3,7)-diphenothiazinacyclodeca-phan-4,9-diene | 1033960-53-0

• 分子结构分类: 有机化合物 - 有机杂环化合物
• 英文名称: 2(10),7(10)-di-n-hexyl-1,3,6,8(2,5)tetrathioena-2,7(3,7)-diphenothiazinacyclodeca-phan-4,9-diene
• CAS: 1033960-53-0
• 化学式: C₅₆H₅₀N₂S₆
• 分子量: 943.422
• InChiKey: ACXVIXWREQWGIG-IQRFGFHNSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  19.62
• 重原子数：
  64.0
• 可旋转键数：
  10.0
• 环数：
  11.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  6.48
• 氢给体数：
  0.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  2(10),7(10)-di-n-hexyl-1,3,6,8(2,5)tetrathioena-2,7(3,7)-diphenothiazinacyclodeca-phan-4,9-diene 在 palladium on activated charcoal 、 氢气 作用下， 以 甲苯 为溶剂， 反应 96.0h， 以80%的产率得到2(10),7(10)-di-n-hexyl-1,3,6,8(2,5)tetrathioena-2,7(3,7)-diphenothiazinacyclodecaphane
  参考文献：
  名称：

  Phenothiazinophanes: Synthesis, Structure, and Intramolecular Electronic Communication

  摘要：

  Ortho-phenylene, ethenylene, and ethylene-bridged phenothiazinophanes are synthesized by Suzuki coupling or McMurry dimerization and catalytic hydrogenation at ambient pressure. Intensive intramolecular electronic communication of the phenothiazinyl subunits is found according to cyclic voltammetry. In addition, the macrocycles display blue to green fluorescence with large Stokes shifts. In the solid state, the cyclophanes are arranged in unidimensional stacks. This orientation appears to be favorable for anisotropic charge transport in hole-transport materials for organic field effect transistors (OFET) applications.

  DOI：

  10.1021/ol800920d
• 作为产物：
  描述：

  5,5'-(10-hexyl-10H-phenothiazine-3,7-diyl)bis(thiophene-2-carbaldehyde) 在 四氯化钛 、 锌 作用下， 以 1,4-二氧六环 为溶剂， 以81%的产率得到2(10),7(10)-di-n-hexyl-1,3,6,8(2,5)tetrathioena-2,7(3,7)-diphenothiazinacyclodeca-phan-4,9-diene
  参考文献：
  名称：

  Phenothiazinophanes: Synthesis, Structure, and Intramolecular Electronic Communication

  摘要：

  Ortho-phenylene, ethenylene, and ethylene-bridged phenothiazinophanes are synthesized by Suzuki coupling or McMurry dimerization and catalytic hydrogenation at ambient pressure. Intensive intramolecular electronic communication of the phenothiazinyl subunits is found according to cyclic voltammetry. In addition, the macrocycles display blue to green fluorescence with large Stokes shifts. In the solid state, the cyclophanes are arranged in unidimensional stacks. This orientation appears to be favorable for anisotropic charge transport in hole-transport materials for organic field effect transistors (OFET) applications.

  DOI：

  10.1021/ol800920d