Pyren-1-ylmethyl 3,5-bis[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]benzoate | 945010-96-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 芘
• 英文名称: Pyren-1-ylmethyl 3,5-bis[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]benzoate
• CAS: 945010-96-8
• 化学式: C₃₀H₁₄Cl₄N₆O₄
• 分子量: 664.291
• InChiKey: ZDTKBUTUDVOSPZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10.1
• 重原子数：
  44
• 可旋转键数：
  8
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.03
• 拓扑面积：
  122
• 氢给体数：
  0
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  Pyren-1-ylmethyl 3,5-bis[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]benzoate 、 (pyren-1-yl)methyl 1,3-dihydroxybenzoate 在 N,N-二异丙基乙胺 作用下， 以 丙酮 为溶剂， 反应 2.0h， 以48%的产率得到Bis(pyren-1-ylmethyl) 5,17-dichloro-2,8,14,20-tetraoxa-4,6,16,18,26,28-hexazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-11,23-dicarboxylate
  参考文献：
  名称：

  Synthesis and Structure of Upper-Rim 1,3-Alternate Tetraoxacalix[2]arene[2]triazine Azacrowns and Change of Cavity in Response to Fluoride Anion

  摘要：

  The upper-rim 1,3-alternate tetraoxacalix[2]arene[2]triazine azacrowns were constructed effectively by macrocyclic condensation reaction of diamines with dichlorinated tetraoxacalix[2]arene[2]triazine intermediates that were synthesized from the stepwise fragment coupling reactions of 3,5-dihydroxybenzoic acid esters with cyanuric chlorides. Because of the formation of conjugation of amino groups with triazine rings, tetraoxacalix[2]arene[2]triazine azacrowns existed in a mixture of syn- and anti-isomeric forms. Both fluorescence titration and H-1 NMR spectroscopic study showed that tetraoxacalix[2]arene[2]triazine azacrowns interacted with fluoride anion, leading to cavity changes of the host molecules.

  DOI：

  10.1021/jo0706168
• 作为产物：
  描述：

  3,5-bis((tetrahydro-2H-pyran-2-yl)oxy)benzoic acid 在 4-二甲氨基吡啶 、 N,N-二异丙基乙胺 、 N,N'-二环己基碳二亚胺 作用下， 以 四氢呋喃 、 乙醇 、 二氯甲烷 为溶剂， 反应 30.0h， 生成 Pyren-1-ylmethyl 3,5-bis[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]benzoate
  参考文献：
  名称：

  Synthesis and Structure of Upper-Rim 1,3-Alternate Tetraoxacalix[2]arene[2]triazine Azacrowns and Change of Cavity in Response to Fluoride Anion

  摘要：

  The upper-rim 1,3-alternate tetraoxacalix[2]arene[2]triazine azacrowns were constructed effectively by macrocyclic condensation reaction of diamines with dichlorinated tetraoxacalix[2]arene[2]triazine intermediates that were synthesized from the stepwise fragment coupling reactions of 3,5-dihydroxybenzoic acid esters with cyanuric chlorides. Because of the formation of conjugation of amino groups with triazine rings, tetraoxacalix[2]arene[2]triazine azacrowns existed in a mixture of syn- and anti-isomeric forms. Both fluorescence titration and H-1 NMR spectroscopic study showed that tetraoxacalix[2]arene[2]triazine azacrowns interacted with fluoride anion, leading to cavity changes of the host molecules.

  DOI：

  10.1021/jo0706168