| 1309776-09-7

• 分子结构分类: 有机化合物 - 有机氧化合物
• CAS: 1309776-09-7
• 化学式: C₃₁H₂₂Cl₂N₂O₃
• 分子量: 541.433
• InChiKey: IDCSUUDRDTZHQO-UHFFFAOYSA-N

物化性质

• 熔点：
  183-184 °C(Solvent: Ethanol)
• 沸点：
  722.6±70.0 °C(predicted)
• 密度：
  1.28±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  7.65
• 重原子数：
  38.0
• 可旋转键数：
  8.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  61.19
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  、 copper(II) acetate monohydrate 以 N,N-二甲基甲酰胺 为溶剂， 反应 2.0h， 以68%的产率得到C₆₂H₄₈Cl₄CuN₄O₈⁽²⁺⁾*2C₂H₃O₂^(1-)
  参考文献：
  名称：

  Investigation of Synthesis and some Properties of the Copper Complexes Containing Imidazole Ligand

  摘要：

  The copper(II) complexes bearing tetrasubstituted imidazole derivatives containing oxygen donor as ligands (L1-6) were synthesized and characterized by spectroscopic methods, magnetic measurements, elemental and thermogravimetric analyses. The fluorescence efficiency of the ligands (L1-6) and their copper( II) complexes were investigated at r.t. in DMF solution. Theoretical calculations were performed for the copper( II) complex of L-4 ligand, in this study. The molecular geometry, bond lengths, bond angles and vibrational wave numbers were calculated by using ab initio calculations based on the Hartree-Fock{HF/6-31G(d)} and the density functional theory {B3LYP/6-31G(d)} in the ground state.

  DOI：

  10.5562/cca2820
• 作为产物：
  描述：

  4,4'-二氯苯偶酰 在 吡啶 、 ammonium acetate 、 potassium carbonate 、 溶剂黄146 、 三乙胺 作用下， 以 丙酮 为溶剂， 生成
  参考文献：
  名称：

  Investigation of Synthesis and some Properties of the Copper Complexes Containing Imidazole Ligand

  摘要：

  The copper(II) complexes bearing tetrasubstituted imidazole derivatives containing oxygen donor as ligands (L1-6) were synthesized and characterized by spectroscopic methods, magnetic measurements, elemental and thermogravimetric analyses. The fluorescence efficiency of the ligands (L1-6) and their copper( II) complexes were investigated at r.t. in DMF solution. Theoretical calculations were performed for the copper( II) complex of L-4 ligand, in this study. The molecular geometry, bond lengths, bond angles and vibrational wave numbers were calculated by using ab initio calculations based on the Hartree-Fock{HF/6-31G(d)} and the density functional theory {B3LYP/6-31G(d)} in the ground state.

  DOI：

  10.5562/cca2820