2-[3-Cyano-4-[3-[3-[2-[4-[2-hydroxyethyl(methyl)amino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile | 663954-06-1

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: 2-[3-Cyano-4-[3-[3-[2-[4-[2-hydroxyethyl(methyl)amino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
• CAS: 663954-06-1
• 化学式: C₃₂H₃₄N₄O₂
• 分子量: 506.648
• InChiKey: DRGWXMROGRRNGE-UHFFFAOYSA-N

物化性质

• 熔点：
  225.4-227.3 °C(Solv: acetonitrile (75-05-8))
• 沸点：
  665.0±55.0 °C(Predicted)
• 密度：
  1.19±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  38
• 可旋转键数：
  7
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.34
• 拓扑面积：
  104
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  2-[3-Cyano-4-[3-[3-[2-[4-[2-hydroxyethyl(methyl)amino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile 、 异氰酸丙基三乙氧基硅烷 在 stannous octoate 作用下， 以 四氢呋喃 为溶剂， 反应 8.0h， 以41%的产率得到
  参考文献：
  名称：

  Synthesis of phenyltetraene chromophores-based hybrid materials for large nonlinear optical activity

  摘要：

  Two new chromophores, CLDS1 and CLDS2, based on a similar D-pi-A structure as the phenyl-tetraene chromophore CLD, but with an alkylthio group perpendicular to the direction of the long molecular axis as isolation spacer were synthesized. Through a urethane forming reaction between 3-isocyanatopropyltriethoxysilane (ICTES) and chromophores, the alkoxysilane dyes were synthesized. Subsequently, a series of transparent and homogeneous inorganic-organic hybrid films were prepared via a sol-gel process of the alkoxysilane dye with triethoxyvinylsilane. The molecular structures of the resultants were confirmed by H-1 NMR, FTIR and UV-visible spectra. After electric poling, the nonlinear optical coefficients (d(33)) of the hybrid films F-CLDS1 and F-CLDS2 were determined to be 104.54 and 98.17 pm V-1, respectively, which are almost 3 times the d(33) value of hybrid film containing CLD (37.78 pm V-1), indicating that the incorporation of alkylthio group can efficiently improve the macroscopic optical nonlinearities of hybrid materials. (c) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.dyepig.2013.03.016