1,3,5-Tri-n-nonylbenzene | 29536-30-9

• 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: 1,3,5-Tri-n-nonylbenzene
• 英文别名: 1,3,5-trinonylbenzene；1,3,5-tri(nonyl)benzene
• CAS: 29536-30-9
• 化学式: C₃₃H₆₀
• 分子量: 456.839
• InChiKey: ILZOYXITKIEOGR-UHFFFAOYSA-N

物化性质

• 沸点：
  536.0±30.0 °C(Predicted)
• 密度：
  0.854±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  15.7
• 重原子数：
  33
• 可旋转键数：
  24
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.82
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为反应物：
  描述：

  1,3,5-Tri-n-nonylbenzene 在 N-碘代丁二酰亚胺 、 三氟甲磺酸 作用下， 以 1,2-二氯乙烷 为溶剂， 反应 3.0h， 以88%的产率得到1,3,5-Triiodo-2,4,6-tri(nonyl)benzene
  参考文献：
  名称：

  1,3,5-Trialkyl-2,4,6-triiodobenzenes:  Novel X-ray Contrast Agents for Gastrointestinal Imaging

  摘要：

  Examination of the gastrointestinal (GI) tract has been performed for decades using barium sulfate. Although this agent has many recognized limitations including extreme radiopacity, poor intrinsic affinity for the GI mucosa, and very high density, no alternative contrast agents have emerged which produce comparable or better contrast visualization. In fact, the various techniques of the GI radiologic examination (i.e., single contrast, double contrast, biphasic) were developed to compensate for its limitations. Each of these techniques requires complex patient manipulation to achieve adequate mucosal coating or compression to overcome the marked radiopacity of barium sulfate in order to obtain a diagnostically useful examination. A Series of novel radiopaque oils, the 1,3,5-trialkyl-2,4,6-triiodobenzenes, was designed to improve the efficacy, stability, and safety of barium formulations. These substances were prepared in two steps from 1,3,5-trichlorobenzene. Compound 17 (1,3,5-tri-n-hexyl-2,4,6-triiodobenzene) formulated as an oil-in-water emulsion, was found to be well-tolerated in rodents (mice, hamsters, rats) following acute oral and/or intraperitoneal administrations at 4 times the anticipated human clinical dose. No metabolism of 17 was detected in rat, hamster, dog, monkey, or human hepatic microsomes, suggesting the lack of oral toxicity was a consequence of poor absorption.

  DOI：

  10.1021/jm990407i
• 作为产物：
  描述：

  1,3,5-三氯苯 、 nonylmagnesium bromide 在 1,2-双(二苯基膦)乙烷氯化镍 作用下， 以 乙醚 为溶剂， 以75%的产率得到1,3,5-Tri-n-nonylbenzene
  参考文献：
  名称：

  Regiospecific synthesis of aromatic compounds via organometallic intermediates. 3. n-Alkyl-substituted benzene

  摘要：

  DOI：

  10.1021/jo00177a018

文献信息

• Making Waxy Salts in Water: Synthetic Control of Hydrophobicity for Anion‐Induced and Aggregation‐Enhanced Light Emission
  作者：Soohyung Kim、Jongmin Kim、Dongwhan Lee

  DOI：10.1002/anie.202100729

  日期：2021.5.3

  We show that multipodal polycationic receptors function as anion‐responsive light‐emitters in water. Prevailing paradigms utilize rigid holes and cavities for ion recognition. We instead built open amphiphilic scaffolds that trigger polar‐to‐nonpolar environment transitions around cationic fluorophores upon anion complexation. This ion‐pairing and aggregation event produces a dramatic enhancement in

  我们证明多足性聚阳离子受体在水中起阴离子反应型发光体的作用。流行的范例利用刚性孔和腔进行离子识别。相反，我们建立了开放的两亲性支架，这些支架在阴离子络合后触发阳离子荧光团周围的极性向非极性环境转变。高氯酸盐作为非球形疏水性阴离子模型证明，这种离子对和聚集事件使发射强度显着提高。C−H⋅⋅⋅阴离子氢键与紧密阴离子–π +的协同相互作用接触支撑了这种超分子现象。通过改变脂族链的长度，我们证明了该信号传递事件的响应曲线和阈值可以在分子水平上得到控制。通过适当的分子设计，固有的弱，不确定和无方向性的范德华相互作用将实现水中的选择性，灵敏和可调的识别。
• EAPEN, K. C.;DUA, S. S.;TAMBORSKI, CH., J. ORG. CHEM., 1984, 49, N 3, 478-482
  作者：EAPEN, K. C.、DUA, S. S.、TAMBORSKI, CH.

  DOI：——

  日期：——