5,5-Bis[3-[4-[[4-[tris(4-tert-butylphenyl)methyl]phenoxy]methyl]triazol-1-yl]propyl]-1,3-diazinane-2,4,6-trione | 1571078-28-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: 5,5-Bis[3-[4-[[4-[tris(4-tert-butylphenyl)methyl]phenoxy]methyl]triazol-1-yl]propyl]-1,3-diazinane-2,4,6-trione
• CAS: 1571078-28-8
• 化学式: C₉₀H₁₀₆N₈O₅
• 分子量: 1379.88
• InChiKey: NMHDPDJORIKKFN-UHFFFAOYSA-N

物化性质

• 密度：
  1.10±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  22
• 重原子数：
  103
• 可旋转键数：
  28
• 环数：
  11.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  155
• 氢给体数：
  2
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  1-N,3-N-bis[6-(7-anthracen-9-yloxyheptanoylamino)pyridin-2-yl]-5-tert-butylbenzene-1,3-dicarboxamide 、 5,5-Bis[3-[4-[[4-[tris(4-tert-butylphenyl)methyl]phenoxy]methyl]triazol-1-yl]propyl]-1,3-diazinane-2,4,6-trione 以 二氯甲烷 为溶剂， 以58%的产率得到
  参考文献：
  名称：

  Reversible Photocapture of a [2]Rotaxane Harnessing a Barbiturate Template

  摘要：

  Photoirradiation of a hydrogen-bonded molecular complex comprising acyclic components, namely, a stoppered thread (1) with a central barbiturate motif and an optimized doubly anthracene-terminated acyclic Hamilton-like receptor (2b), leads to an interlocked architecture, which was isolated and fully characterized. The sole isolated interlocked photoproduct (Phi = 0.06) is a [2]rotaxane, with the dimerized anthracenes assuming a head-to-tail geometry, as evidenced by NMR spectroscopy and consistent with molecular modeling (PM6). A different behavior was observed on irradiating homologous molecular complexes 1 subset of 2a, 1?2b, and 1 subset of 2c, where the spacers of 2a, 2b, and 2c incorporated 3, 6, and 9 methylene units, respectively. While no evidence of interlocked structure formation was observed following irradiation of 1 subset of 2a, a kinetically labile rotaxane was obtained on irradiating the complex 1 subset of 2c, and ring slippage was revealed. A more stable [2]rotaxane was formed on irradiating 1 subset of 2b, whose capture is found to be fully reversible upon heating, thereby resetting the system, with some fatigue (38%) after four irradiation-thermal reversion cycles.

  DOI：

  10.1021/jo502452t
• 作为产物：
  描述：

  1-(prop-2-ynyloxy)-4-(tris(4-tert-butylphenyl)methyl)benzene 、 6-Tert-butyl-2,10,16,33,38,39-hexazatetracyclo[32.3.1.14,8.111,15]tetraconta-1(37),4(40),5,7,11,13,15(39),34(38),35-nonaene-3,9,17,32-tetrone 、 5,5-di(1-azidopropanyl)barbituric acid 在 tetrakis(actonitrile)copper(I) hexafluorophosphate 、 三[(1-苄基-1H-1,2,3-三唑-4-基)甲基]胺 作用下， 以 氯仿 为溶剂， 反应 72.33h， 以22%的产率得到
  参考文献：
  名称：

  Formation of a Hydrogen-Bonded Barbiturate [2]-Rotaxane

  摘要：

  Interlocked structures containing the classic Hamilton barbiturate binding motif comprising two 2,6-diamidopyridine units are reported for the first time. Stable [2]-rotaxanes can be accessed either through hydrogen-bonded preorganization by a barbiturate thread followed by a Cu+-catalyzed "click" stoppering reaction or by a Cu2+-mediated Glaser homocoupling reaction.

  DOI：

  10.1021/ol500099u