2,4,6-tris(phenylethynyl)benzene-1,3,5-tricarbaldehyde | 191529-10-9

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二芳基庚烷
• 英文名称: 2,4,6-tris(phenylethynyl)benzene-1,3,5-tricarbaldehyde
• 英文别名: 2,4,6-Tris(2-phenylethynyl)benzene-1,3,5-tricarbaldehyde
• CAS: 191529-10-9
• 化学式: C₃₃H₁₈O₃
• 分子量: 462.504
• InChiKey: UAEUEPDELCXJCU-UHFFFAOYSA-N

物化性质

• 熔点：
  >360 °C
• 沸点：
  741.2±60.0 °C(Predicted)
• 密度：
  1.30±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  6.4
• 重原子数：
  36
• 可旋转键数：
  9
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  51.2
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2,4,6-tris(phenylethynyl)benzene-1,3,5-tricarbaldehyde 在 三苯基膦 、 锌 、 lithium diisopropyl amide 作用下， 以 二氯甲烷 为溶剂， 生成 1,3,5-tris[(trimethylsilyl)ethynyl]-2,4,6-tris(phenylethynyl)benzene
  参考文献：
  名称：

  1,3,5 / 2,4,6-Differentiated hexaalkynylbenzenes: absorption and fluorescence properties of a D3h-symmetric donor-substituted system

  摘要：

  The synthesis of 1,3,5/2,4,6 differentially functionalized hexaethynylbenzene derivatives is described. Interesting solvatochromic behavior was observed for 9b in the absorption and emission spectra. A twisted intramolecular charge transfer (TICT) state in polar solvents appears to be involved. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0040-4039(97)00712-0
• 作为产物：
  描述：

  (2,4,6-tribromobenzene-1,3,5-triyl)tris(methylene) triacetate 在 bis-triphenylphosphine-palladium(II) chloride 、 氢氧化钾 、 copper(l) iodide 、 N,N-二异丙基乙胺 、 pyridinium chlorochromate 作用下， 以 水 为溶剂， 生成 2,4,6-tris(phenylethynyl)benzene-1,3,5-tricarbaldehyde
  参考文献：
  名称：

  1,3,5 / 2,4,6-Differentiated hexaalkynylbenzenes: absorption and fluorescence properties of a D3h-symmetric donor-substituted system

  摘要：

  The synthesis of 1,3,5/2,4,6 differentially functionalized hexaethynylbenzene derivatives is described. Interesting solvatochromic behavior was observed for 9b in the absorption and emission spectra. A twisted intramolecular charge transfer (TICT) state in polar solvents appears to be involved. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0040-4039(97)00712-0

文献信息

• A Trefoil Macrocycle Synthesized by 3-Fold Benzannulation
  作者：Xuejin Yang、Luyan Yuan、Ziyi Chen、Zhifeng Liu、Qian Miao

  DOI：10.1021/acs.orglett.8b03099

  日期：2018.11.2

  A new trefoil-shaped molecular architecture consisting of three conjugated macrocycles was synthesized through an unprecedented 3-fold copper catalyzed [4 + 2] benzannulation. DFT calculations indicate that the most stable conformation of this trefoil macrocycle is D-3-symmetric. In agreement with the calculated results, the trefoil macrocycle in single crystals exists as a pair of enantiomers with D-3-symmetry and exhibits interesting honeycomb-like supramolecular structures.
• Rubin, Yves, Chimia, 1998, vol. 52, # 3, p. 118 - 126
  作者：Rubin, Yves

  DOI：——

  日期：——