5,5'-(buta-1,3-diyne-1,4-diyl)bis(N1,N3-bis(6-(3,3-dimethylbutanamido)pyridin-2-yl)isophthalamide) | 1094159-84-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吲哚及其衍生物
• 英文名称: 5,5'-(buta-1,3-diyne-1,4-diyl)bis(N1,N3-bis(6-(3,3-dimethylbutanamido)pyridin-2-yl)isophthalamide)
• CAS: 1094159-84-8
• 化学式: C₆₄H₇₀N₁₂O₈
• 分子量: 1135.34
• InChiKey: IPPCIWKYLMKXJU-UHFFFAOYSA-N

物化性质

• 沸点：
  1138.7±65.0 °C(predicted)
• 密度：
  1.31±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  11.18
• 重原子数：
  84.0
• 可旋转键数：
  16.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  284.36
• 氢给体数：
  8.0
• 氢受体数：
  12.0

反应信息

• 作为产物：
  描述：

  N,N’-bis[6-(3,3-dimethylbutyrylamino)pyridin-2-yl]-5-ethynylisophthalamide 在 bis-triphenylphosphine-palladium(II) chloride 、 copper(l) iodide 、 三乙胺 作用下， 以 四氢呋喃 为溶剂， 反应 72.0h， 以95%的产率得到5,5'-(buta-1,3-diyne-1,4-diyl)bis(N1,N3-bis(6-(3,3-dimethylbutanamido)pyridin-2-yl)isophthalamide)
  参考文献：
  名称：

  Self-assembly of supramolecular oligo-phenylene-ethynylene wires consisting of double Hamilton receptor modified OPE rods and a tetraphenylporphyrin cyanurate

  摘要：

  The syntheses and characterizations of new oligo-phenylene-ethynylene (OPE) bridged bis-Hamilton receptors 8-9 and their linear H-bonding behaviour with a new cyanuric acid modified tetraphenylporphyrin (TPP) 13 are reported. The resulting rigid complexes consisting of an oligo-phenylene-acetylene wire and two terminating TPPs were characterized by H-1 NMR, UV/vis and fluorescence spectroscopies. The 1:2 compositions of the supramolecular complexes, the association constants K-n and the cooperativity of binding expressed by Scatchard plots and Hill coefficients eta(H) were determined by H-1 NMR titration experiments. The strength of the association constants K-n in CDCl3 at rt was found to be in a range of 10(5) and 10(6) mol(-1) dm(3) for the first complexation and 10(10)-10(12) mol(-1) dm(3) for the second complexation, which is rather strong. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2008.08.054