1-[4-(2-aminoethyl)phenylethynyl]-2,5-diethyl-4-(phenylethynyl)benzene | 1094159-80-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 1-[4-(2-aminoethyl)phenylethynyl]-2,5-diethyl-4-(phenylethynyl)benzene
• 英文别名: 2-[4-[2-[2,5-Diethyl-4-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethanamine；2-[4-[2-[2,5-diethyl-4-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethanamine
• CAS: 1094159-80-4
• 化学式: C₂₈H₂₇N
• 分子量: 377.529
• InChiKey: CJRGGVHMJIBIAL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.9
• 重原子数：
  29
• 可旋转键数：
  8
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  26
• 氢给体数：
  1
• 氢受体数：
  1

反应信息

• 作为产物：
  描述：

  、 4-溴苯乙胺 在 copper(l) iodide 、 二(氰基苯)二氯化钯 、 三叔丁基膦 、 二异丙胺 作用下， 以 四氢呋喃 、 正己烷 、 甲苯 为溶剂， 以37 mg的产率得到1-[4-(2-aminoethyl)phenylethynyl]-2,5-diethyl-4-(phenylethynyl)benzene
  参考文献：
  名称：

  Upon the intrinsic optical properties of oligo(p-phenyleneethynylene)s (OPEs). Synthesis of OPE3 for experimental gas-phase absorption studies

  摘要：

  A new oligo(p-phenyleneethynylene) (OPE3) was synthesized by step-wise Pd-catalyzed cross-coupling reactions. The molecule incorporates an amine functionality, which allows for transfer of the protonated molecule to the gas phase by electrospray ionization leaving the OPE entity neutral. This method has allowed for the first experimental gas-phase absorption spectrum of an OPE3 by action spectroscopy, employing an electrostatic ion storage ring in combination with a laser system. The studies reveal the effect of having a positive charge in proximity to the Conjugated backbone of OPE3 in the absence of any interfering solvent molecules. In addition, ionization energies and electron affinities of OPE2-OPE17 were Calculated at the density functional theory (DFT) level. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2008.08.068

文献信息

• Upon the intrinsic optical properties of oligo(p-phenyleneethynylene)s (OPEs). Synthesis of OPE3 for experimental gas-phase absorption studies
  作者：Torben Ryhding、Maj-Britt Suhr Kirketerp、Umesh Kadhane、Morten Køcks Lykkegaard、Subhasis Panja、Steen Brøndsted Nielsen、Mogens Brøndsted Nielsen

  DOI：10.1016/j.tet.2008.08.068

  日期：2008.12

  A new oligo(p-phenyleneethynylene) (OPE3) was synthesized by step-wise Pd-catalyzed cross-coupling reactions. The molecule incorporates an amine functionality, which allows for transfer of the protonated molecule to the gas phase by electrospray ionization leaving the OPE entity neutral. This method has allowed for the first experimental gas-phase absorption spectrum of an OPE3 by action spectroscopy, employing an electrostatic ion storage ring in combination with a laser system. The studies reveal the effect of having a positive charge in proximity to the Conjugated backbone of OPE3 in the absence of any interfering solvent molecules. In addition, ionization energies and electron affinities of OPE2-OPE17 were Calculated at the density functional theory (DFT) level. (C) 2008 Elsevier Ltd. All rights reserved.