4-[2-[3-(2-Pyren-1-ylethynyl)-5-(2-pyridin-4-ylethynyl)phenyl]ethynyl]pyridine | 1431045-58-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 芘
• 英文名称: 4-[2-[3-(2-Pyren-1-ylethynyl)-5-(2-pyridin-4-ylethynyl)phenyl]ethynyl]pyridine
• 英文别名: 4-[2-[3-(2-pyren-1-ylethynyl)-5-(2-pyridin-4-ylethynyl)phenyl]ethynyl]pyridine
• CAS: 1431045-58-7
• 化学式: C₃₈H₂₀N₂
• 分子量: 504.59
• InChiKey: QGRZKTRFIVDHNC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9
• 重原子数：
  40
• 可旋转键数：
  6
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  25.8
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  4,4'-[trans-Pt(PEt₃)₂(NO₃)₂]diphenyl ketone 、 4-[2-[3-(2-Pyren-1-ylethynyl)-5-(2-pyridin-4-ylethynyl)phenyl]ethynyl]pyridine 以 水 、 丙酮 为溶剂， 生成
  参考文献：
  名称：

  Construction of Supramolecular Pyrene-Modified Metallacycles via Coordination-Driven Self-Assembly and Their Spectroscopic Behavior

  摘要：

  The design and self-assembly of novel multipyrene hexagonal metallacycles via coordination-driven self-assembly is described. By employing newly designed 120 degrees dipyridine donor and di-Pt(II) acceptor linkers substituted with pyrene, a variety of tris- and hexakis(pyrene) hexagonal metallacycles with well-defined shape and size were prepared via [3 + 3] and [6 + 6] self-assembly, respectively, under mild conditions in high yields. The structures of these novel metallacycles were well characterized by multinuclear NMR (P-31 and H-1) spectroscopy, cold-spray ionization time-of-flight mass spectrometry (CSI-TOF-MS), electrospray ionization time-of-flight mass spectrometry (ESI-TOF-MS), and elemental analysis. The shape and size of all hexagonal metallacycles were investigated by the PM6 semiempirical molecular orbital method. The preliminary study of their spectroscopic behavior was also carried out. It was found that these pyrene-modified metallacycles displayed different optical behaviors, which might be caused by the structural effects.

  DOI：

  10.1021/om301108s
• 作为产物：
  描述：

  1-溴芘 在 copper(l) iodide 、 四(三苯基膦)钯 、 potassium carbonate 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 反应 25.0h， 生成 4-[2-[3-(2-Pyren-1-ylethynyl)-5-(2-pyridin-4-ylethynyl)phenyl]ethynyl]pyridine
  参考文献：
  名称：

  Construction of Supramolecular Pyrene-Modified Metallacycles via Coordination-Driven Self-Assembly and Their Spectroscopic Behavior

  摘要：

  The design and self-assembly of novel multipyrene hexagonal metallacycles via coordination-driven self-assembly is described. By employing newly designed 120 degrees dipyridine donor and di-Pt(II) acceptor linkers substituted with pyrene, a variety of tris- and hexakis(pyrene) hexagonal metallacycles with well-defined shape and size were prepared via [3 + 3] and [6 + 6] self-assembly, respectively, under mild conditions in high yields. The structures of these novel metallacycles were well characterized by multinuclear NMR (P-31 and H-1) spectroscopy, cold-spray ionization time-of-flight mass spectrometry (CSI-TOF-MS), electrospray ionization time-of-flight mass spectrometry (ESI-TOF-MS), and elemental analysis. The shape and size of all hexagonal metallacycles were investigated by the PM6 semiempirical molecular orbital method. The preliminary study of their spectroscopic behavior was also carried out. It was found that these pyrene-modified metallacycles displayed different optical behaviors, which might be caused by the structural effects.

  DOI：

  10.1021/om301108s

文献信息

• Construction of Supramolecular Pyrene-Modified Metallacycles via Coordination-Driven Self-Assembly and Their Spectroscopic Behavior
  作者：Nai-Wei Wu、Jing Zhang、Deji Ciren、Qing Han、Li-Jun Chen、Lin Xu、Hai-Bo Yang

  DOI：10.1021/om301108s

  日期：2013.5.13

  The design and self-assembly of novel multipyrene hexagonal metallacycles via coordination-driven self-assembly is described. By employing newly designed 120 degrees dipyridine donor and di-Pt(II) acceptor linkers substituted with pyrene, a variety of tris- and hexakis(pyrene) hexagonal metallacycles with well-defined shape and size were prepared via [3 + 3] and [6 + 6] self-assembly, respectively, under mild conditions in high yields. The structures of these novel metallacycles were well characterized by multinuclear NMR (P-31 and H-1) spectroscopy, cold-spray ionization time-of-flight mass spectrometry (CSI-TOF-MS), electrospray ionization time-of-flight mass spectrometry (ESI-TOF-MS), and elemental analysis. The shape and size of all hexagonal metallacycles were investigated by the PM6 semiempirical molecular orbital method. The preliminary study of their spectroscopic behavior was also carried out. It was found that these pyrene-modified metallacycles displayed different optical behaviors, which might be caused by the structural effects.