| 1334320-88-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• CAS: 1334320-88-5
• 化学式: C₂₇H₃₃NO₂
• 分子量: 403.565
• InChiKey: HWDJTPFUSGACDV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.38
• 重原子数：
  30.0
• 可旋转键数：
  12.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  31.35
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  在 哌啶 、 copper(l) iodide 、 四(三苯基膦)钯 作用下， 生成 Ethyl 6-[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]hexanoate
  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

• Synthesis and mesomorphic properties of new V-shaped shape-persistent nematogens containing a thiazole or a thiadiazole bending unit
  作者：Matthias Lehmann、Jens Seltmann、Alexander A. Auer、Eric Prochnow、Udo Benedikt

  DOI：10.1039/b818240j

  日期：——

  Two series of new V-shaped molecules, containing a central thiazole or thiadiazole bending unit have been synthesised. The design is based on shape-persistent phenylene ethynylene scaffolds that were attached stepwise with high regioselectivity to a desymmetrised iodo and bromo functionalised bent core with an apex angle of about 160°. Molecular engineering results in materials that exhibit exclusively nematic liquid crystal phases (monotropic or enantiotropic). The phase behaviour was investigated by means of polarised optical microscopy (POM), differential scanning calorimetry (DSC) and X-ray diffraction.

  我们合成了两个系列的新型 V 形分子，其中包含一个中央噻唑或噻二唑弯曲单元。这种设计基于形状持久的苯乙炔支架，这些支架以高区域选择性逐步连接到顶角约为 160°的非对称碘和溴官能化弯曲核心。分子工程的结果是，材料完全呈现向列液晶相（单向或对映）。通过偏振光学显微镜（POM）、差示扫描量热法（DSC）和 X 射线衍射法对相行为进行了研究。