bis[3,5-bis(4'-decyloxyphenyl)pyrazol-1-yl]methane | 791634-14-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: bis[3,5-bis(4'-decyloxyphenyl)pyrazol-1-yl]methane
• 英文别名: bis(3,5-bis(p-decyloxyphenyl)pyrazolyl)methane；1-[[3,5-Bis(4-decoxyphenyl)pyrazol-1-yl]methyl]-3,5-bis(4-decoxyphenyl)pyrazole；1-[[3,5-bis(4-decoxyphenyl)pyrazol-1-yl]methyl]-3,5-bis(4-decoxyphenyl)pyrazole
• CAS: 791634-14-5
• 化学式: C₇₁H₁₀₄N₄O₄
• 分子量: 1077.63
• InChiKey: VCHCQBOMSVBTRK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  24.9
• 重原子数：
  79
• 可旋转键数：
  46
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.58
• 拓扑面积：
  72.6
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  bis[3,5-bis(4'-decyloxyphenyl)pyrazol-1-yl]methane 、 zinc(II) chloride 以 四氢呋喃 为溶剂， 生成 [(bis(3,5-bis(p-decyloxyphenyl)pyrazolyl)methane)dichlorozinc]
  参考文献：
  名称：

  Mesomorphism of a tetrahedral zinc complex

  摘要：

  在具有四面体几何形状的锌配合物中首次观察到了热致性层状相；该配合物以吡唑二聚体双[3,5-双(对癸氧基苯基)吡唑基]乙烷为配体，具有荧光性。

  DOI：

  10.1039/b407652d
• 作为产物：
  描述：

  3,5-bis(p-decyloxyphenyl)pyrazole 、 二溴甲烷 在 四丁基溴化铵 、 potassium carbonate 作用下， 生成 bis[3,5-bis(4'-decyloxyphenyl)pyrazol-1-yl]methane
  参考文献：
  名称：

  Mesomorphism of a tetrahedral zinc complex

  摘要：

  在具有四面体几何形状的锌配合物中首次观察到了热致性层状相；该配合物以吡唑二聚体双[3,5-双(对癸氧基苯基)吡唑基]乙烷为配体，具有荧光性。

  DOI：

  10.1039/b407652d

文献信息

• Tetrahedral Zinc Complexes with Liquid Crystalline and Luminescent Properties:  Interplay Between Nonconventional Molecular Shapes and Supramolecular Mesomorphic Order
  作者：Emma Cavero、Santiago Uriel、Pilar Romero、José Luis Serrano、Raquel Giménez

  DOI：10.1021/ja073639c

  日期：2007.9.1

  Novel metallomesogens with luminescent properties and liquid crystalline behavior at room temperature have been achieved by the preparation of zinc complexes with polycatenar pyrazole and bis(pyrazolyl)methane ligands. Their molecular structures do not have a conventional shape in that they are far from the typical rod-like and flat disc-like geometries of common liquid crystals. They consist of a nonplanar nucleus due to the methylene spacer and/or the coordination to the tetrahedral center, as confirmed by single crystal analysis of the cores. The different numbers and positions of side chains in the pyrazole ligand enabled us to access lamellar and columnar mesophases and, of particular interest, to obtain columnar arrangements at room temperature. Supramolecular models for the organization of the molecules in the mesophases are proposed on the basis of the small-angle XRD diffractograms. The zinc complexes display luminescence in the near UV-blue region with large Stokes shifts. An interplay between non-conventional molecular shapes (due to the tetrahedral core) and the supramolecular mesomorphic order (due to the ligand design) led to materials that interestingly embody two rather opposite properties, a columnar self-organizational ability and luminescence with weak intermolecular interactions.