[(2S)-2-methylbutyl] 4-[2-[2,4,6-tris-decoxy-3,5-bis[2-[4-[(2S)-2-methylbutoxy]carbonylphenyl]ethynyl]phenyl]ethynyl]benzoate | 1410198-06-9

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二芳基庚烷
• 英文名称: [(2S)-2-methylbutyl] 4-[2-[2,4,6-tris-decoxy-3,5-bis[2-[4-[(2S)-2-methylbutoxy]carbonylphenyl]ethynyl]phenyl]ethynyl]benzoate
• CAS: 1410198-06-9
• 化学式: C₇₈H₁₀₈O₉
• 分子量: 1189.71
• InChiKey: ROAKDMHCIYMSBZ-QPUNLCADSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  26
• 重原子数：
  87
• 可旋转键数：
  51
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.58
• 拓扑面积：
  107
• 氢给体数：
  0
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  1,3,5-triiodo-2,4,6-tris(decyloxy)benzene 、 1-[(S)-2-methylbutyloxy]-4-ethynylbenzene 在 bis-triphenylphosphine-palladium(II) chloride 、 copper(l) iodide 、 三乙胺 作用下， 反应 24.0h， 以12%的产率得到[(2S)-2-methylbutyl] 4-[2-[2,4,6-tris-decoxy-3,5-bis[2-[4-[(2S)-2-methylbutoxy]carbonylphenyl]ethynyl]phenyl]ethynyl]benzoate
  参考文献：
  名称：

  Nonlinear Optical Thin Film Device from a Chiral Octopolar Phenylacetylene Liquid Crystal

  摘要：

  A set of chiral discotic phenylacetylenes have been synthesized by 3-fold Sonogashira coupling between different ethynylbenzenes and triiodobenzenes. The resultant bulk materials are fully characterized by polarized optical microscopy (POM), differential scanning calorimetry (DSC), and X-ray diffraction. The octopolar nature of the target compounds is studied by UV-vis absorption spectroscopy and hyper-Raleigh scattering in solution. Optimization of the donor-acceptor substitution yields both high hyperpolarizability values and appreciable mesomorphic properties. A simple thin film device for second harmonic generation has been prepared from the nitro-substituted liquid crystalline derivative.

  DOI：

  10.1021/jo302297j