3,5-bis[(3,5-didodecoxyphenyl)methoxy]-N-(1,2,4-triazol-4-yl)benzamide | 852043-05-1

• 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: 3,5-bis[(3,5-didodecoxyphenyl)methoxy]-N-(1,2,4-triazol-4-yl)benzamide
• CAS: 852043-05-1
• 化学式: C₇₁H₁₁₆N₄O₇
• 分子量: 1137.72
• InChiKey: STHCKTSOKLWEHU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  25.8
• 重原子数：
  82
• 可旋转键数：
  56
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.7
• 拓扑面积：
  115
• 氢给体数：
  1
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  3,5-bis[(3,5-didodecoxyphenyl)methoxy]-N-(1,2,4-triazol-4-yl)benzamide 、 iron(II) methylsulfonate hydrate 在 ascorbic acid 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 以99%的产率得到Fe⁽²⁺⁾*2CH₃SO₃^(1-)*2H₂O*3C₂H₂N₃NHC(O)C₆H₃(OCH₂C₆H₃(OC₁₂H₂₅)2)2=[Fe(C₂H₂N₃NHCOC₆H₃(OCH₂C₆H₃(OC₁₂H₂₅)2)2)3](CH₃SO₃)2*2H₂O
  参考文献：
  名称：

  Spin-Crossover Dendrimers:  Generation Number-Dependent Cooperativity for Thermal Spin Transition

  摘要：

  Poly(benzyl ether) dendrons having a focal triazole unit (Gntrz: trz = triazole; n = generation knumber = 0-2) were found to react with (MeSO3)(2)Fe to form dendritic coordination polymers ([Fe(Gntrz)3]-(MeSO3)(2)center dot 2H(2)O) that undergo the thermal spin transition. When the generation number of the dendritic unit was larger (n = 0 -> 1 -> 2), the average degree of polymerization (D-p = 20 -> 10 -> 3) and spin-crossover temperature (T-c = 335 - 315 - 300 K) of the resulting polymer were lower. However, the abruptness of the spin transition was not monotonically dependent on the generation number; (G1trz)Fe exhibited an abrupt spin transition with a temperature width of only 10 K, while the smallest and largest members of the (Gntrz)Fe family both displayed a rather broad spin-transition temperature width (30 (n = 0) and 50 K (n = 2)). X-ray diffraction and calorimetric analyses indicated the presence of a discotic columnar core-shell assembly with a crystal lattice best occupied by a C3v symmetric array of medium-sized (G1trz)-Fe.

  DOI：

  10.1021/ja050275k
• 作为产物：
  描述：

  3,5-Bis{[3,5-bis(dodecyloxy)phenyl]methoxy}benzoic acid 、 4-氨基-1,2,4-三氮唑 在 (2,3-二氢-2-硫酮-3-苯并唑)膦酸二苯酯 、 三乙胺 作用下， 以 四氢呋喃 为溶剂， 反应 1.0h， 以96%的产率得到3,5-bis[(3,5-didodecoxyphenyl)methoxy]-N-(1,2,4-triazol-4-yl)benzamide
  参考文献：
  名称：

  Spin-Crossover Dendrimers:  Generation Number-Dependent Cooperativity for Thermal Spin Transition

  摘要：

  Poly(benzyl ether) dendrons having a focal triazole unit (Gntrz: trz = triazole; n = generation knumber = 0-2) were found to react with (MeSO3)(2)Fe to form dendritic coordination polymers ([Fe(Gntrz)3]-(MeSO3)(2)center dot 2H(2)O) that undergo the thermal spin transition. When the generation number of the dendritic unit was larger (n = 0 -> 1 -> 2), the average degree of polymerization (D-p = 20 -> 10 -> 3) and spin-crossover temperature (T-c = 335 - 315 - 300 K) of the resulting polymer were lower. However, the abruptness of the spin transition was not monotonically dependent on the generation number; (G1trz)Fe exhibited an abrupt spin transition with a temperature width of only 10 K, while the smallest and largest members of the (Gntrz)Fe family both displayed a rather broad spin-transition temperature width (30 (n = 0) and 50 K (n = 2)). X-ray diffraction and calorimetric analyses indicated the presence of a discotic columnar core-shell assembly with a crystal lattice best occupied by a C3v symmetric array of medium-sized (G1trz)-Fe.

  DOI：

  10.1021/ja050275k