4,4',4'',4'''-(1,4(1,4)-dibenzenacyclohexaphane-12,15,42,45-tetrayltetrakis(ethene-2,1-diyl))tetrakis(N,N-bis(6-chlorohexyl)aniline) | 845640-46-2

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二苯乙烯类
• 英文名称: 4,4',4'',4'''-(1,4(1,4)-dibenzenacyclohexaphane-12,15,42,45-tetrayltetrakis(ethene-2,1-diyl))tetrakis(N,N-bis(6-chlorohexyl)aniline)
• CAS: 845640-46-2
• 化学式: C₉₆H₁₃₂Cl₈N₄
• 分子量: 1625.75
• InChiKey: JOZJUAYTQNRLBI-UHFFFAOYSA-N

物化性质

• 沸点：
  1350.8±65.0 °C(predicted)
• 密度：
  1.130±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  29.87
• 重原子数：
  108.0
• 可旋转键数：
  60.0
• 环数：
  10.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  12.96
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  4,4',4'',4'''-(1,4(1,4)-dibenzenacyclohexaphane-12,15,42,45-tetrayltetrakis(ethene-2,1-diyl))tetrakis(N,N-bis(6-chlorohexyl)aniline) 、 三甲胺 生成
  参考文献：
  名称：

  Water-Soluble Two-Photon Fluorophores Based on Paracyclophane

  摘要：

  We report the synthesis, linear and nonlinear spectroscopy of the paracyclophane-based two-photon absorption (TPA) fluorophores. Two-photon induced fluorescence (TPIF) measurements in water show a substantial decrease in TPA cross section (delta) and fluorescence quantum yield (eta), relative to toluene. We note that to obtain optimum two-photon action cross sections (eta delta) in water, one needs to fine tune the intramolecular charge transfer (ICT). Microenvironment modulation using the micellar structure in water increases eta delta values similar to those obtained in toluene. The measured eta delta values in water are the highest among reported so far, suggesting important guidelines for designing of optimized TPIF molecular-labels.

  DOI：

  10.1080/15421400801925075
• 作为产物：
  描述：

  4-[双(6-氯己基)氨基]苯甲醛 、 (4,7,12,15)-tetra(diethylphosphonatemethyl)[2.2]paracyclophane 在 potassium tert-butylate 作用下， 以 四氢呋喃 为溶剂， 生成 4,4',4'',4'''-(1,4(1,4)-dibenzenacyclohexaphane-12,15,42,45-tetrayltetrakis(ethene-2,1-diyl))tetrakis(N,N-bis(6-chlorohexyl)aniline)
  参考文献：
  名称：

  Water-Soluble Two-Photon Fluorophores Based on Paracyclophane

  摘要：

  We report the synthesis, linear and nonlinear spectroscopy of the paracyclophane-based two-photon absorption (TPA) fluorophores. Two-photon induced fluorescence (TPIF) measurements in water show a substantial decrease in TPA cross section (delta) and fluorescence quantum yield (eta), relative to toluene. We note that to obtain optimum two-photon action cross sections (eta delta) in water, one needs to fine tune the intramolecular charge transfer (ICT). Microenvironment modulation using the micellar structure in water increases eta delta values similar to those obtained in toluene. The measured eta delta values in water are the highest among reported so far, suggesting important guidelines for designing of optimized TPIF molecular-labels.

  DOI：

  10.1080/15421400801925075