13,27,41-Tris[(2-methylpropan-2-yl)oxy]-6,20,34,43,45,47-hexazaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetraconta-1(42),4(48),5,7,11,13,15(47),18,20,22(46),25,27,29(45),32(44),33,35,39(43),40-octadecaen-2,9,16,23,30,37-hexayne | 1537918-37-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异喹啉及其衍生物
• 英文名称: 13,27,41-Tris[(2-methylpropan-2-yl)oxy]-6,20,34,43,45,47-hexazaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetraconta-1(42),4(48),5,7,11,13,15(47),18,20,22(46),25,27,29(45),32(44),33,35,39(43),40-octadecaen-2,9,16,23,30,37-hexayne
• CAS: 1537918-37-8
• 化学式: C₅₄H₄₂N₆O₃
• 分子量: 822.966
• InChiKey: JZBINUDPNHDFQT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  11.17
• 重原子数：
  63.0
• 可旋转键数：
  3.0
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  105.03
• 氢给体数：
  0.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  13,27,41-Tris[(2-methylpropan-2-yl)oxy]-6,20,34,43,45,47-hexazaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetraconta-1(42),4(48),5,7,11,13,15(47),18,20,22(46),25,27,29(45),32(44),33,35,39(43),40-octadecaen-2,9,16,23,30,37-hexayne 、 三氟甲烷磺酸甲酯 以 二氯甲烷 为溶剂， 反应 11.0h， 以65%的产率得到
  参考文献：
  名称：

  Discrete Molecular Recognition Induced Higher-Order Structures: Fibrous Formation Triggered by Melamine Recognition with a Cationic Ethynylpyridine Macrocyclic Host

  摘要：

  A tricationic shape-persistent macrocycle was obtained by methylation on the nitrogen atoms of the three 3,5-pyridylene groups of an alternating 2,6-/3,5-substituted ethynylpyridine macrocycle. The tricationic macrocycle recognized melamine in polar solvents such as DMSO and water, and the host-guest association in water induced a higher-order aggregate confirmed by UV-vis titration and dynamic light scattering experiments. Scanning electron microscopy, transmission electron microscopy, and atomic force microscopy indicated that fibrous network structures resulted from the stacking of the macrocycle and melamine complex.

  DOI：

  10.1021/acs.orglett.5b03502
• 作为产物：
  描述：

  3-(tert-butyldimethylsilylethynyl)-5-ethynylpyridine 在 sodium 2'-(dicyclohexylphosphanyl)-2,6-diisopropylbiphenyl-4-sulfonate 、 tris(dibenzylideneacetone)dipalladium(0) chloroform complex 、 copper(l) iodide 、 四(三苯基膦)钯 、 四丁基氟化铵 、 水 、 二异丙胺 作用下， 以 四氢呋喃 为溶剂， 反应 30.0h， 生成 13,27,41-Tris[(2-methylpropan-2-yl)oxy]-6,20,34,43,45,47-hexazaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetraconta-1(42),4(48),5,7,11,13,15(47),18,20,22(46),25,27,29(45),32(44),33,35,39(43),40-octadecaen-2,9,16,23,30,37-hexayne
  参考文献：
  名称：

  Alternating 2,6-/3,5-Substituted Pyridine-Acetylene Macrocycles: π-Stacking Self-Assemblies Enhanced by Intermolecular Dipole–Dipole Interaction

  摘要：

  Macrocyclic compounds consisting of three 2,6-pyridylene and three 3,5-pyridylene units linked by acetylene bonds were synthesized by a Sonogashira reaction. The X-ray structures showed pi-stacked pairs of two macrocycles, in which a 2,6-pyridylene unit of the one molecule overlaps a 3,5-pyridylene of the other molecule because of dipole-dipole interaction. Atomic force microscope (AFM) measurements revealed fibril structures indicating the stacking of the rigid planar macrocycles. Hydrogen-bonding ability of the macrocyclic inside was demonstrated by the addition of octyl beta-D-glucopyranoside.

  DOI：

  10.1021/ol403579e