[copper(II)(4-(1H-1,2,4-trizol-1-ylmethyl)benzoate)(1,10-phenanthroline)(HCO2)]n | 1612868-48-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 菲咯啉
• 英文名称: [copper(II)(4-(1H-1,2,4-trizol-1-ylmethyl)benzoate)(1,10-phenanthroline)(HCO2)]n
• 英文别名: [copper(II)(4-(1H-1,2,4-trizol-1-ylmethyl)benzoate)(1,10-phenanthroline)(HCO₂)]_n
• CAS: 1612868-48-0
• 化学式: CHO₂*C₁₀H₈N₃O₂*C₁₂H₈N₂*Cu
• 分子量: 490.965
• InChiKey: SSNYBNGYUMLYQY-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  0.84
• 重原子数：
  33.0
• 可旋转键数：
  3.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.04
• 拓扑面积：
  136.75
• 氢给体数：
  0.0
• 氢受体数：
  9.0

反应信息

• 作为产物：
  描述：

  对溴甲基苯甲酸 在 potassium hydroxide 作用下， 以 水 为溶剂， 反应 90.0h， 生成 [copper(II)(4-(1H-1,2,4-trizol-1-ylmethyl)benzoate)(1,10-phenanthroline)(HCO2)]n
  参考文献：
  名称：

  Copper(II) complexes with 4-(1H-1, 2, 4-trizol-1-ylmethyl) benzoic acid: Syntheses, crystal structures and antifungal activities

  摘要：

  Reaction of Cu(II) with an asymmetric semi-rigid organic ligand 4-(1H-1, 2, 4-trizol-1-ylmethyl) benzoic acid (HL), yielded five compounds, [Cu0.5L](n) (1), [Cu(HL)(2)Cl-2](n) (2), [Cu(HL)(2)Cl-2(H2O)] (3), [Cu(L)(2)(H2O)](n) (4) and [Cu(L)(phen)(HCO2)(n) (3), which have been fully characterized by infrared spectroscopy, elemental analysis, and single-crystal X-ray diffraction. As for compounds 1, 2 and 5, Cu(II) is bridged through HL, Cl-, and formic acid, respectively, featuring 1D chain-structure. In compound 3, Cu(II) with hexahedral coordination sphere is assembled through hydrogen-bonding into 3D supramolecular framework. In compound 4, 1D chain units -Cu-O-Cu-O are ligand-bridged into a 3D network. All compounds were tested on fungi (Fusarium graminearum, Altemaria solani, Macrophoma kawatsukai, Alternaria alternata and Colletotrichum gloeosporioides). Compound I exhibits a better antifungal effect compared to other compounds. An effect of structure on the antifungal activity has also been correlated. (C) 2014 Elsevier Inc. All rights reserved.

  DOI：

  10.1016/j.jssc.2014.04.012