4-(2-(pyridin-4-yl)vinyl)phenyl 4-(tetradecyloxy)benzoate | 1482506-98-8

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 缩酚酸和缩酚酸环醚类
• 英文名称: 4-(2-(pyridin-4-yl)vinyl)phenyl 4-(tetradecyloxy)benzoate
• CAS: 1482506-98-8
• 化学式: C₃₄H₄₃NO₃
• 分子量: 513.72
• InChiKey: NOFNACBWICOGGN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.55
• 重原子数：
  38.0
• 可旋转键数：
  18.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  48.42
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  1,3-bis(iodoethynyl)benzene 、 4-(2-(pyridin-4-yl)vinyl)phenyl 4-(tetradecyloxy)benzoate 以 氯仿 为溶剂， 生成
  参考文献：
  名称：

  Halogen-Bonding Complexes Based on Bis(iodoethynyl)benzene Units: A New Versatile Route to Supramolecular Materials

  摘要：

  Iodoalkynes [1,4-bis(iodoethynyl)benzene (p-BIB) and 1,3-bis(iodoethynyl)benzene (m-BIB)] have been used successfully to prepare halogen bonding complexes with a range of 4-pyridine derivatives showing liquid crystalline organizations. The trimeric halogen-bonded complexes obtained from p-BIB have a rod-like structure and exhibited high order calamitic phases (SmB and G). In contrast, m-BIB gives rise to bent-shaped structures that display SmAP-like mesophases. Furthermore it was found that the presence of three and five aromatic rings in these halogen-bonding complexes promotes calamitic mesophases while seven rings are required to stabilize bent-core mesophases. The formation of halogen bonding in the complexes was confirmed by several techniques, including FT-IR, XPS, and single crystal X-ray diffraction and the strength of the bonds was evaluated by DFT calculations

  DOI：

  10.1021/cm401849f