2-Butyl-2-tert-butyl-4,6-diphenyl-1,2-dihydro-[1,3,5]triazine | 159690-33-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 三嗪类
• 英文名称: 2-Butyl-2-tert-butyl-4,6-diphenyl-1,2-dihydro-[1,3,5]triazine
• 英文别名: 4-Butyl-4-tert-butyl-2,6-diphenyl-1,4-dihydro-1,3,5-triazine；4-butyl-4-tert-butyl-2,6-diphenyl-1H-1,3,5-triazine
• CAS: 159690-33-2
• 化学式: C₂₃H₂₉N₃
• 分子量: 347.503
• InChiKey: GKDYUVNTKPLZIT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.9
• 重原子数：
  26
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  36.8
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  呋喃 、 2-Butyl-2-tert-butyl-4,6-diphenyl-1,2-dihydro-[1,3,5]triazine 在 Butylkalium 作用下， 以 正己烷 为溶剂， 以32%的产率得到
  参考文献：
  名称：

  Potassium potassiate contact ion pair polymer synthesised by metallation of a dihydrotriazine

  摘要：

  The first potassio triazine to be isolated and structurally characterised by X-ray diffraction exhibits an infinite, zig-zag, N–K propagated chain arrangement of alternating K+ cations and [(R2K)–] complex anions; the manner of its association sheds new light on why selected lithio alkyltriazines spontaneously dealkylate.

  DOI：

  10.1039/c39940002393
• 作为产物：
  描述：

  在 甲醇 作用下， 以41%的产率得到2-Butyl-2-tert-butyl-4,6-diphenyl-1,2-dihydro-[1,3,5]triazine
  参考文献：
  名称：

  Butyllithium-induced cyclotrimerisation reactions of organic nitriles: solvent dependency, crystal and solution structures of lithio triazine intermediates and an unexpected rearrangement of dihydrotriazino anions

  摘要：

  在四氢呋喃（THF）存在下，将 ButCN 和 PhCN（2 个等量物）依次加入 BunLi，可产生可分离的 1,4-二氢三嗪三（THF）溶胶。

  DOI：

  10.1039/c39930000608

文献信息

• Butyllithium-induced cyclotrimerisation reactions of organic nitriles: solvent dependency, crystal and solution structures of lithio triazine intermediates and an unexpected rearrangement of dihydrotriazino anions
  作者：David R. Armstrong、William Clegg、Murray MacGregor、Robert E. Mulvey、Paul A. O'Neil

  DOI：10.1039/c39930000608

  日期：——

  Sequential addition of ButCN and PhCN (2 equiv.) to BunLi in the presence of tetrahydrofuran (THF) produces an isolable lithio 1,4 dihydrotriazine tris(THF) solvate, characterized by both NMR spectroscopic X-ray crystallographic methods, which converts to a 1,2-dihydro arrangement on methanolysis.

  在四氢呋喃（THF）存在下，将 ButCN 和 PhCN（2 个等量物）依次加入 BunLi，可产生可分离的 1,4-二氢三嗪三（THF）溶胶。
• “Potassium Potassates” Based on Dihydrotriazinide Ligands: Syntheses, Crystal Structures, and Comparison with Other Alkali Metal Dihydrotriazinide Compounds
  作者：William Clegg、Mark R. J. Elsegood、Lynne Horsburgh、Robert E. Mulvey、Michael J. Ross

  DOI：10.1002/cber.19971300513

  日期：1997.5

  classified in formal terms as “potassium potassates” in conforming to the structural pattern established previously for the sesqui-THF solvate 1, the first reported ate of this type. Formally complex [(R2K)−] anions are linked to K+ cations in polymeric, zig-zag chain arrangements. Solvate 3 also possesses a unique RK coordination as a direct result of having fewer solvent ligands. DMSO analogue 4 deviates

  一系列二氢小号-triazinidopotassium络合物已被合成，并通过X射线衍射结构表征。其中的两个，倍半吡啶溶剂化物2和单THF溶剂化物3，按照先前为sesqui-THF溶剂1建立的结构模式，可以正式形式分类为“钾钾盐” 。这种类型。形式复杂的[（R 2 K）- ]阴离子与聚合物Z字形链排列中的K +阳离子相连。溶剂化物3还具有独特的RK配位，这是由于溶剂配体较少的直接结果。DMSO类似物图4在采用中心对称的二聚（OK）2环结构时偏离了这种均匀性，该结构具有末端和桥接的DMSO配体。发现三（THF）二氢-三嗪基钠溶剂化物5为单体。为了进行比较，不含金属的母体三嗪分子6也经过了X射线晶体学研究：与金属实例中存在的1,4-二氢替代物相反，它显示出1,2-二氢环的结构。 。还发现三嗪6在溴化锂双（THF）溶剂化物7的二聚结构中形成了N–H…Br桥，这是由二氢反应生成的可疑水解产物。-三嗪基锂8和溴化镁双（醚）加合物。
• Potassium potassiate contact ion pair polymer synthesised by metallation of a dihydrotriazine
  作者：William Clegg、Lynne Horsburgh、Robert E. Mulvey、Michael J. Ross

  DOI：10.1039/c39940002393

  日期：——

  The first potassio triazine to be isolated and structurally characterised by X-ray diffraction exhibits an infinite, zig-zag, N–K propagated chain arrangement of alternating K+ cations and [(R2K)–] complex anions; the manner of its association sheds new light on why selected lithio alkyltriazines spontaneously dealkylate.