14,29-Dimethyl-3,10,18,25-tetrazatricyclo[25.3.1.112,16]dotriaconta-1(30),12,14,16(32),27(31),28-hexaene-31,32-diol | 750595-41-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 英文名称: 14,29-Dimethyl-3,10,18,25-tetrazatricyclo[25.3.1.112,16]dotriaconta-1(30),12,14,16(32),27(31),28-hexaene-31,32-diol
• CAS: 750595-41-6
• 化学式: C₃₀H₄₈N₄O₂
• 分子量: 496.737
• InChiKey: JVRRLOBSUSGHRP-UHFFFAOYSA-N

物化性质

• 熔点：
  194 °C(Solv: methanol (67-56-1); water (7732-18-5))
• 沸点：
  661.1±55.0 °C(Predicted)
• 密度：
  0.995±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  36
• 可旋转键数：
  0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  88.6
• 氢给体数：
  6
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  copper(II) perchlorate hexahydrate 、 14,29-Dimethyl-3,10,18,25-tetrazatricyclo[25.3.1.112,16]dotriaconta-1(30),12,14,16(32),27(31),28-hexaene-31,32-diol 在 NaOH 作用下， 以 甲醇 、 水 为溶剂， 生成
  参考文献：
  名称：

  螯合物环大小变化的大环配体双核金属配合物的研究

  摘要：

  合成并表征了2,6-二甲叉基-4-甲基苯酚的大环席夫碱配体的双核Cu （II），Ni （II）和Co （II）配合物。研究了螯合环的大小和这些配体的甲亚胺基的饱和度对金属配合物的稳定性，结构和电化学性能的影响。报道了金属配合物在3,5-二叔丁基邻苯二酚被分子氧氧化为3,5-二叔丁基醌中的催化活性

  DOI：

  10.1016/s0277-5387(96)00364-6
• 作为产物：
  描述：

  在 sodium tetrahydroborate 作用下， 以 甲醇 为溶剂， 反应 0.5h， 生成 14,29-Dimethyl-3,10,18,25-tetrazatricyclo[25.3.1.112,16]dotriaconta-1(30),12,14,16(32),27(31),28-hexaene-31,32-diol
  参考文献：
  名称：

  Efficient Proton-Templated Synthesis of 18- to 38-Membered Tetraimino(amino)diphenol Macrocyclic Ligands:  Structural Features and Spectroscopic Properties

  摘要：

  A whole range of Robson-type tetraiminodiphenol macrocyclic ligands have been prepared as their perchlorate salts [H4L](ClO4)(2) in high yield (ca. 90%) by a single-step [2 + 2] condensation reaction between 4-methyl(or tert-butyl)-2,6-diformyl(or diacyl)phenols and alpha,omega-diaminoalkanes (C-2-C-12) in the presence of acetic acid and NaClO4. The reduction of these 18- to 38-membered macrocyclic salts with NaBH4 have afforded corresponding tetraaminodiphenol macrocycles H2L'. The X-ray crystal structures of two of the tetraiminodiphenol macrocycles with the C-2 and C-4 lateral chains have been determined, and the optimized configurations for all of the macrocycles have been obtained by molecular mechanics calculations. The macrocycles have been characterized by elemental analysis and by IR, absorption, emission, and NMR spectroscopic study. The protonated tetraiminodiphenol macrocycles exhibit strong fluoroseence in methanol, acetonitrile, and nitromethane and undergo quenching when treated with triethylamine. The neutral macrocycles H2L, isolated by treating [H4L](ClO4)(2) with excess of triethylamine, lack luminescence, as do the reduced tetraaminodiphenol macrocycles H2L'. The hydrolytic cleavage of [H4L](ClO4)(2) has been studied.

  DOI：

  10.1021/jo049787s