{5-[Bis-(4-tert-butyl-phenyl)-hydroxy-methyl]-2,4-diisopropyl-phenyl}-bis-(4-tert-butyl-phenyl)-methanol | 136575-92-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 三苯基化合物
• 英文名称: {5-[Bis-(4-tert-butyl-phenyl)-hydroxy-methyl]-2,4-diisopropyl-phenyl}-bis-(4-tert-butyl-phenyl)-methanol
• CAS: 136575-92-3
• 化学式: C₅₄H₇₀O₂
• 分子量: 751.149
• InChiKey: FOYDPIUYCBDHGZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  13.69
• 重原子数：
  56.0
• 可旋转键数：
  8.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  40.46
• 氢给体数：
  2.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  {5-[Bis-(4-tert-butyl-phenyl)-hydroxy-methyl]-2,4-diisopropyl-phenyl}-bis-(4-tert-butyl-phenyl)-methanol 以 二氯甲烷 为溶剂， 反应 1.33h， 生成 1,5-Bis[bis(4-tert-butylphenyl)-methoxymethyl]-2,4-di(propan-2-yl)benzene
  参考文献：
  名称：

  Control of magnetic interactions in polyarylmethyl triplet diradicals using steric hindrance

  摘要：

  Three polyarylmethyl triplet diradicals are prepared by oxidation of the corresponding carbodianions. Solid-state studies of the diradicals using SQUID show an onset of short-range ferromagnetic interactions at temperatures below 4 K for diradical 3(2.) and antifeffomagnetic interactions below 70 K for diradicals 2(2.) and 4(2.). The diradicals and the corresponding carbodianions in solution are characterized using ESR, NMR, and UV-vis spectroscopy, and voltammetry.

  DOI：

  10.1021/ja00024a032
• 作为产物：
  描述：

  5-[Bis-(4-tert-butyl-phenyl)-methylene]-3,3-bis-(4-tert-butyl-phenyl)-6,7a-diisopropyl-5,7a-dihydro-3H-benzo[1,2]dioxole 在 lithium aluminium tetrahydride 作用下， 以 乙醚 为溶剂， 反应 6.0h， 生成 {5-[Bis-(4-tert-butyl-phenyl)-hydroxy-methyl]-2,4-diisopropyl-phenyl}-bis-(4-tert-butyl-phenyl)-methanol
  参考文献：
  名称：

  Peroxides of Sterically Hindered Derivatives of Schlenk Hydrocarbon Diradical

  摘要：

  Reaction of oxygen with three sterically hindered derivatives of Schlenk hydrocarbon diradical gives predominantly cyclic peroxides with cross-conjugated pi-systems. For mesitylene-based diradical 3, significantly different yields of the cyclic peroxide for the reactions in the solid state vs solution were obtained. In the absence of crystallographic studies for Schlenk hydrocarbon and its derivatives, X-ray crystallography for peroxide 1A-O-2 supports the structural assignment for the corresponding diradicals.

  DOI：

  10.1021/jo961879x