| 943722-64-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• CAS: 943722-64-3
• 化学式: C₂₇H₂₈NO₂
• 分子量: 398.525
• InChiKey: GCWGKJUKGRSAQQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.97
• 重原子数：
  30.0
• 可旋转键数：
  1.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  43.37
• 氢给体数：
  1.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  在 二(氰基苯)二氯化钯 氢氧化钾 、 copper(l) iodide 、 三乙胺 、 三苯基膦 作用下， 以 N,N-二甲基甲酰胺 、 甲苯 为溶剂， 反应 24.08h， 生成 2,2,5,5-Tetramethyl-3-[2-[4-[4-[4-[4-[4-[2-(2,2,5,5-tetramethyl-1-oxidopyrrol-3-yl)ethynyl]phenyl]phenyl]buta-1,3-diynyl]phenyl]phenyl]ethynyl]pyrrol-1-ium 1-oxide
  参考文献：
  名称：

  Counting the Monomers in Nanometer-Sized Oligomers by Pulsed Electron−Electron Double Resonance

  摘要：

  In a lot of cases active biomolecules are complexes of higher order, thus methods capable of counting the number of building blocks and elucidating their geometric arrangement are needed. Therefore, we experimentally validate here spin-counting via 4-pulse electron-electron double resonance (PELDOR) on well-defined test samples. Two biradicals, a symmetric and an asymmetric triradical, and a tetraradical were synthesized in a convergent reaction scheme via palladium-catalyzed cross-coupling reactions. PELDOR was then used to obtain geometric information and the number of spin centers per molecule in a single experiment. The measurement yielded the expected distances (2.2-3.8 nm) and showed that different spin-spin distances in one molecule can be resolved even if the difference amounts to only 5 A. The number of spins n has been determined to be 2.1 in both biradicals, to 3.1 and 3.0 in the symmetric and asymmetric triradicals, respectively, and to 3.9 in the tetraradical. The overall error of PELDOR spin-counting was found to be 5% for up to four spins. Thus, this method is a valuable tool to determine the number of constituting spin-bearing monomers in biologically relevant homo- and heterooligomers and how their oligomerization state and geometric arrangement changes during function.

  DOI：

  10.1021/ja065787t
• 作为产物：
  描述：

  4,4-二碘联苯 在 bis-triphenylphosphine-palladium(II) chloride 、 二(氰基苯)二氯化钯 、 三苯基膦 哌啶 、 copper(l) iodide 、 二乙胺 、 三乙胺 、 三苯基膦 作用下， 以 甲苯 、 苯 为溶剂， 反应 22.0h， 生成
  参考文献：
  名称：

  Counting the Monomers in Nanometer-Sized Oligomers by Pulsed Electron−Electron Double Resonance

  摘要：

  In a lot of cases active biomolecules are complexes of higher order, thus methods capable of counting the number of building blocks and elucidating their geometric arrangement are needed. Therefore, we experimentally validate here spin-counting via 4-pulse electron-electron double resonance (PELDOR) on well-defined test samples. Two biradicals, a symmetric and an asymmetric triradical, and a tetraradical were synthesized in a convergent reaction scheme via palladium-catalyzed cross-coupling reactions. PELDOR was then used to obtain geometric information and the number of spin centers per molecule in a single experiment. The measurement yielded the expected distances (2.2-3.8 nm) and showed that different spin-spin distances in one molecule can be resolved even if the difference amounts to only 5 A. The number of spins n has been determined to be 2.1 in both biradicals, to 3.1 and 3.0 in the symmetric and asymmetric triradicals, respectively, and to 3.9 in the tetraradical. The overall error of PELDOR spin-counting was found to be 5% for up to four spins. Thus, this method is a valuable tool to determine the number of constituting spin-bearing monomers in biologically relevant homo- and heterooligomers and how their oligomerization state and geometric arrangement changes during function.

  DOI：

  10.1021/ja065787t