4-[(1,3,5-trimethyl)-4-pyridinio]-2,6-[2,10-dioxaundecan-1,11-diyle]phenolate | 1350636-32-6

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 4-[(1,3,5-trimethyl)-4-pyridinio]-2,6-[2,10-dioxaundecan-1,11-diyle]phenolate
• 英文别名: 15-(1,3,5-Trimethylpyridin-4-ylidene)-3,11-dioxabicyclo[11.3.1]heptadeca-1(16),13-dien-17-one；15-(1,3,5-trimethylpyridin-4-ylidene)-3,11-dioxabicyclo[11.3.1]heptadeca-1(16),13-dien-17-one
• CAS: 1350636-32-6
• 化学式: C₂₃H₃₁NO₃
• 分子量: 369.504
• InChiKey: YBYOHWHYLDNBJA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  27
• 可旋转键数：
  0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.52
• 拓扑面积：
  38.8
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  2,6-二甲基大茴香醚 在 N-溴代丁二酰亚胺(NBS) 、 四(三苯基膦)钯 、 sodium hydride 、 caesium carbonate 、 乙硫醇 、 silver(l) oxide 作用下， 以 四氢呋喃 、 甲醇 、 四氯化碳 、 N,N-二甲基甲酰胺 、 丙酮 、 乙腈 为溶剂， 反应 54.17h， 生成 4-[(1,3,5-trimethyl)-4-pyridinio]-2,6-[2,10-dioxaundecan-1,11-diyle]phenolate
  参考文献：
  名称：

  Syntheses of four new pyridinium phenolates with caged phenolate functionalities as chromophores for quadratic optics

  摘要：

  Semi-empirical calculations as well as our preliminary studies indicate an increase of the nonlinear response of pyridinium phenolates with the raise of their interplanar angle. Unfortunately, the tendency of previously synthesized zwitterionic compounds to form aggregates prevents their use in electrooptical devices. In order to understand the process of aggregation and to circumvent it, the syntheses of new pyridinium phenolates bearing alkyl chains of various length, caging the phenolate functionality, have been achieved and are described herein. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2011.10.115

文献信息

• Syntheses of four new pyridinium phenolates with caged phenolate functionalities as chromophores for quadratic optics
  作者：Emel Ay、Hélène Chaumeil、Alberto Barsella

  DOI：10.1016/j.tet.2011.10.115

  日期：2012.1

  Semi-empirical calculations as well as our preliminary studies indicate an increase of the nonlinear response of pyridinium phenolates with the raise of their interplanar angle. Unfortunately, the tendency of previously synthesized zwitterionic compounds to form aggregates prevents their use in electrooptical devices. In order to understand the process of aggregation and to circumvent it, the syntheses of new pyridinium phenolates bearing alkyl chains of various length, caging the phenolate functionality, have been achieved and are described herein. (C) 2011 Elsevier Ltd. All rights reserved.