Ethyl 5-[4-[2-[4-[2-[4-[5-[4-[2-[2,5-dihexoxy-4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]phenyl]-1,3,4-thiadiazol-2-yl]phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenoxy]pentanoate | 1297342-60-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: Ethyl 5-[4-[2-[4-[2-[4-[5-[4-[2-[2,5-dihexoxy-4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]phenyl]-1,3,4-thiadiazol-2-yl]phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenoxy]pentanoate
• 英文别名: ethyl 5-[4-[2-[4-[2-[4-[5-[4-[2-[2,5-dihexoxy-4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]phenyl]-1,3,4-thiadiazol-2-yl]phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenoxy]pentanoate
• CAS: 1297342-60-9
• 化学式: C₇₆H₈₅N₃O₇S
• 分子量: 1184.59
• InChiKey: QZKHEGKFSBFCJF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  20.8
• 重原子数：
  87
• 可旋转键数：
  42
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  139
• 氢给体数：
  0
• 氢受体数：
  11

反应信息

• 作为产物：
  描述：

  5-(4-bromophenyl)-2-(4-iodophenyl)-1,3,4-thiadiazole 在 哌啶 、 copper(l) iodide 、 四(三苯基膦)钯 作用下， 生成 Ethyl 5-[4-[2-[4-[2-[4-[5-[4-[2-[2,5-dihexoxy-4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]phenyl]-1,3,4-thiadiazol-2-yl]phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenoxy]pentanoate
  参考文献：
  名称：

  Nonsymmetric bent-core liquid crystals based on a 1,3,4-thiadiazole core unit and their nematic mesomorphism

  摘要：

  The synthesis and thermotropic properties of novel V-shaped molecules having a central 1,3,4-thiadiazole core with a bend-angle of 160 are reported. The compounds consist of a shape-persistent oligo(phenylene ethynylene) scaffold with lateral alkyloxy substituents. One of the terminal aromatic units possesses an alkoxy chain capped by an ethyl ester group while the second terminus is a pyridyl group. They exhibit enantiotropic nematic phases and are characterized by polarized optical microscopy, differential scanning calorimetry, and X-ray diffraction. Results from conoscopy indicate a biaxial nature of the nematic phase near room temperature. DFT calculations of dipole moments and molecular polarizabilities are used to substantiate the experimental findings.

  DOI：

  10.1021/cm200643u

文献信息

• Nonsymmetric bent-core liquid crystals based on a 1,3,4-thiadiazole core unit and their nematic mesomorphism
  作者：Jens Seltmann、Alberto Marini、Benedetta Mennucci、Sonal Dey、Satyendra Kumar、Matthias Lehmann

  DOI：10.1021/cm200643u

  日期：2011.5.24

  The synthesis and thermotropic properties of novel V-shaped molecules having a central 1,3,4-thiadiazole core with a bend-angle of 160 are reported. The compounds consist of a shape-persistent oligo(phenylene ethynylene) scaffold with lateral alkyloxy substituents. One of the terminal aromatic units possesses an alkoxy chain capped by an ethyl ester group while the second terminus is a pyridyl group. They exhibit enantiotropic nematic phases and are characterized by polarized optical microscopy, differential scanning calorimetry, and X-ray diffraction. Results from conoscopy indicate a biaxial nature of the nematic phase near room temperature. DFT calculations of dipole moments and molecular polarizabilities are used to substantiate the experimental findings.