tris(2-(3-(3,5-dimethylphenyl)-2,3-dihydro-1H-imidazol-1-yl)ethyl)amine | 1263043-84-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: tris(2-(3-(3,5-dimethylphenyl)-2,3-dihydro-1H-imidazol-1-yl)ethyl)amine
• CAS: 1263043-84-0
• 化学式: C₃₉H₄₅N₇
• 分子量: 611.833
• InChiKey: ZFCJIRHDUPZNOF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.01
• 重原子数：
  46.0
• 可旋转键数：
  12.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  22.68
• 氢给体数：
  0.0
• 氢受体数：
  7.0

反应信息

• 作为产物：
  描述：

  1-氨基-3,5-二甲苯 在 ammonium hexafluorophosphate 、 potassium tert-butylate 、 氨 、 溶剂黄146 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 反应 73.0h， 生成 tris(2-(3-(3,5-dimethylphenyl)-2,3-dihydro-1H-imidazol-1-yl)ethyl)amine
  参考文献：
  名称：

  Unexpected reactivity resulting from modifications of the ligand periphery: Synthesis, structure, and spectroscopic properties of iron complexes of new tripodal N-heterocyclic carbene (NHC) ligands

  摘要：

  The chelating ligand tris-[2-(3-aryl-imidazol-2-ylidene) ethyl] amine (TIMENR, R = aryl = 2,6-xylyl (xyl), mesityl (mes)) has provided access to reactive transition metal complexes. Here, two new tripodal N-heterocyclic carbene ligands of the TIMENR system (R = aryl = tolyl (tol), 3,5-xylyl (3,5xyl)), featuring sterically less demanding aryl substituents were synthesized. With these ligands, Fe(II) precursor complexes could be obtained, namely [(TIMENtol)Fe](BF4)(2) (3) and [(TIMEN3,5xyl)Fe(CH3CN)](PF6)(2) (7), which showed unexpected reactivity upon reduction. Treatment of the compounds with sodium amalgam yield the tris-and bis-metallated products, [(TIMENtol***)Fe] (4) and [(TIMEN3,5xyl**)Fe] (8), respectively. While the Fe(III) complex 4 is relatively inert towards oxygen, the Fe(II) complex 8 is prone to oxidation. This oxidation of 8 can readily be observed in chlorinated solvents, producing the Fe(III) complex [(TIMEN3,5xyl**)Fe](PF6) (9). All new ligand imidazolium precursors and metal complexes were characterized by single crystal X-ray structure determination. (C) 2010 Elsevier B. V. All rights reserved.

  DOI：

  10.1016/j.ica.2010.07.039