1,3,5-tris[(S)-3,7-dimethyloctyloxy]-2,4,6-tris[(4-methyloxycarbonylphenyl)ethynyl]benzene | 1410197-98-6

• 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: 1,3,5-tris[(S)-3,7-dimethyloctyloxy]-2,4,6-tris[(4-methyloxycarbonylphenyl)ethynyl]benzene
• 英文别名: methyl 4-[2-[2,4,6-tris[(3S)-3,7-dimethyloctoxy]-3,5-bis[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
• CAS: 1410197-98-6
• 化学式: C₆₆H₈₄O₉
• 分子量: 1021.39
• InChiKey: YKSKXZCJXTTXPW-HTZDTEJJSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  19.8
• 重原子数：
  75
• 可旋转键数：
  36
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.5
• 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-tri[(S)-3,7-dimethyloctyloxy]benzene 、 4-乙炔基苯甲酸甲酯 在 bis-triphenylphosphine-palladium(II) chloride 、 copper(l) iodide 、 三乙胺 作用下， 反应 24.0h， 以14%的产率得到1,3,5-tris[(S)-3,7-dimethyloctyloxy]-2,4,6-tris[(4-methyloxycarbonylphenyl)ethynyl]benzene
  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