| 154936-85-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• CAS: 154936-85-3
• 化学式: C₁₈H₃₉N₃*Cl₄Fe*H
• 分子量: 496.195
• InChiKey: SQFWNPRWNAYDBH-UHFFFAOYSA-K

计算性质

• 辛醇/水分配系数(LogP)：
  5.74
• 重原子数：
  26.0
• 可旋转键数：
  6.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  9.72
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为产物：
  描述：

  iron(III) chloride hexahydrate 、 1,4,7-tris(isobutyl)-1,4,7-triazacyclononane 以 甲醇 为溶剂， 生成
  参考文献：
  名称：

  Bulky substituent effects on the iron(III) complexation of 1,4,7-triazacyclononane

  摘要：

  The synthesis of two sterically encumbered macrocycles, N,N',N''-triisopropyl-1,4,7-triazacyclononane (1) and N,N',N''-triisobutyl-1,4,7-triazacyclononane (2), and their reactions with iron(III) have been investigated. In alcoholic solvents, a 1:1 mixture of either 1 or 2 and FeCl3 - 6H2O does not result in complex formation. Instead, the macrocycles are singly protonated with the iron being incorporated into the anion. The structure of (1-H)+(FeCl4)- was determined by single crystal X-ray methods. Crystals are orthorhombic, space group Pbca (No. 61), with the following unit cell parameters: a = 14.921(2), b = 17.765(2), c = 17.414(2) angstrom, V = 4616.0(10) angstrom3 and Z = 8. The structure of (2.H)+2(Fe2OCl6)2- was also determined. Crystals are triclinic, space group P1BAR (No. 2) with the following unit cell parameters: a = 9.3543(10), b = 10.1002(11), c = 14.4167(14) angstrom, alpha = 85.185(8), beta = 73.395(8), gamma = 73.198(8)-degrees, V = 1246.6(2) angstrom3 and Z = 2. The reactivity of 1 and 2 with iron(III) is then compared to that of the well-studied macrocycles, 1,4,7-triazacyclononane and N,N',N''-trimethyl-1,4,7-triazacyclononane. The inability of 1 and 2 to serve as ligands to iron(III) in protic media is attributed to steric interactions involving the bulky alkyl appendages of the macrocycles.

  DOI：

  10.1016/0020-1693(93)03718-p