2,4,6-tris[(butylimino)methyl]-1,3,5-trihydroxybenzene | 1217024-00-4

• 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: 2,4,6-tris[(butylimino)methyl]-1,3,5-trihydroxybenzene
• 英文别名: 2,4,6-Tris(butyliminomethyl)benzene-1,3,5-triol
• CAS: 1217024-00-4
• 化学式: C₂₁H₃₃N₃O₃
• 分子量: 375.511
• InChiKey: PBBWQBGMMIGIHB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  27
• 可旋转键数：
  12
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  97.8
• 氢给体数：
  3
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  三醛基间苯三酚 、 正丁胺 在 sodium sulfate 作用下， 以 二氯甲烷 为溶剂， 反应 7.0h， 以89%的产率得到2,4,6-tris[(butylimino)methyl]-1,3,5-trihydroxybenzene
  参考文献：
  名称：

  Heteroradialenes 的电子和分子结构：一项综合的合成、计算、光谱和结构研究，将红外光谱识别为一种简单但功能强大的实验探针

  摘要：

  与电子结构中反映的单取代衍生物相比，水杨醛和邻席夫碱中氢键供体 (OH) 和氢键受体 (C=O 或 C=N-R) 的附近导致显着的结构变化从而在光谱特性中。分子内氢键和多中心 p 电子离域之间的这种相互作用是共振辅助氢键 (RAHB) 概念的起源。在这里，复杂性从水杨醛和邻希夫碱中的一个氢键供体-受体对扩展到 2,4,6-三羰基-和 2,4,6- 三亚胺-取代的间苯三酚中的三个氢键供体-受体对。 1,3,5-三羟基苯），分别。为了评估分子和电子结构的变化，我们从单取代苯衍生物开始，进行了全面的计算、光谱和结构研究，作为对六重取代衍生物的邻位二取代衍生物的参考。而在水杨醛、邻希夫碱和 2,4,6-三羰基间苯三酚中，酚类 O-质子化互变异构体代表能量最小值，而 N-质子化互变异构体代表 2,4,6-三亚胺间苯三酚中的能量最小值。该分析提供了具有六个环外双键的酮-烯胺共振结构，对于这些让人联想到

  DOI：

  10.5560/znb.2013-2241

文献信息

• CO₂ Binding by Dynamic Combinatorial Chemistry: An Environmental Selection
  作者：Julien Leclaire、Guillaume Husson、Nathalie Devaux、Vincent Delorme、Laurence Charles、Fabio Ziarelli、Perrine Desbois、Alexandra Chaumonnot、Marc Jacquin、Frédéric Fotiadu、Gérard Buono

  DOI：10.1021/ja909975q

  日期：2010.3.17

  We now report that a dynamic combinatorial selection approach can quantitatively provide, from trivial building blocks, an architecturally complex organic material, in which carbon dioxide is reversibly but covalently incorporated as a guest with a mass content of 20%. Solid-state analyses combined with covalent disconnection and quantization of the liberated components allowed identification of a three-component monomeric unit repeated within a range of assembled oligomeric adducts whose repartition and binding capacity can be finely tuned through the starting stoichiometries. The self-assembly of these architectures occurs through the simultaneous creation of more than 25 covalent bonds per molecular entity. It appears that the thermodynamic selection is directed by the packing efficiency of these adducts, explaining the spectacular building block discrimination between homologues differing by one carbon unit. This selectivity, combined with the reversible nature of the system, provided pure molecular building blocks after a simple chemical disconnection, promoting CO2 as a green auxiliary to purify polyaldehyde or polyamine from mixtures of homologous structures. Moreover, the gas template could be expelled as a pure compound under thermodynamic control. This cooperative desorption process yielded back the initial libraries of high molecular diversity with a promising reduction of the energetic costs of capture and recycling.