(2,6-(2,4,6-Me3C6H2)2C6H3)(2-(2,4,6-Me3C6H2)C6H4)N3H | 869383-21-1

• 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: (2,6-(2,4,6-Me3C6H2)2C6H3)(2-(2,4,6-Me3C6H2)C6H4)N3H
• 英文别名: N3H(2,6-Mes2C6H3)(2,4,6-Me3C6H2)；N-[[2,6-bis(2,4,6-trimethylphenyl)phenyl]diazenyl]-2-(2,4,6-trimethylphenyl)aniline
• CAS: 869383-21-1
• 化学式: C₃₉H₄₁N₃
• 分子量: 551.775
• InChiKey: BFHLKFWMIZLWCX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  12.2
• 重原子数：
  42
• 可旋转键数：
  6
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  36.8
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  (2,6-(2,4,6-Me3C6H2)2C6H3)(2-(2,4,6-Me3C6H2)C6H4)N3H 、 thallium (I) ethoxide 以 正庚烷 、 甲苯 为溶剂， 以72%的产率得到TlN3(2,6-(2,4,6-Me3C6H2)2C6H3)(2-(2,4,6-Me3C6H2)C6H4)
  参考文献：
  名称：

  Isostructural Potassium and Thallium Salts of Sterically Crowded Triazenes: A Structural and Computational Study

  摘要：

  Because of their similar cationic radii, potassium and thallium(l) compounds are usually regarded as closely related. Homologous molecular species containing either K+ or Tl+ are very rare, however. We have synthesized potassium and thallium salts MN3RR' derived from the biphenyl- or terphenyl-substituted triazenes Tph(2)N(3)H (1a), Dmp(Mph)N3H (1b), Dmp(Tph)N3H (1c), and (Me(4)Ter)(2)N3H (1d) (Dmp = 2,6-Mes(2)C(6)H(3) with Mes = 2,4,6-Me3C6H2; Me(4)Ter = 2,6-(3,5-Me2C6H3)(2)C6H3; Mph = 2-MesC(6)H(4); Tph = 2-TriPC(6)H(4) with Trip = 2,4,6-(Pr3C6H2)-Pr-i). The potassium complexes 2a-d were obtained in almost quantitative yield from the reaction of 1a-d with potassium metal in n-heptane. Metalation of 1a-d with TIOEt afforded the thallium triazenides 3a-d in high yields. All new compounds have been characterized by H-1 and C-13 NMR spectroscopy, elemental analysis, and X-ray crystallography and for selected species by melting point (not 3b), IR spectroscopy (2a, 2d, 3a, 3c, 3d), and mass spectrometry (2a, 3c). In the solid-state structures of monomeric 2a and 3a, quasi-monomeric 2b, 3b, 2c, and 3c, and dimeric 2d and 3d additional metal-eta(n)-pi-arene-interactions to the flanking arms of the biphenyl- and terphenyl groups in the triazenide ligands of decreasing hapticity n are observed. Remarkably, all homologous potassium and thallium complexes crystallize in isomorphous cells. For 2a and 3a, the nature of the M-N and M center dot center dot center dot C(arene) bonding was studied by density functional theory calculations.

  DOI：

  10.1021/ic800029z
• 作为产物：
  描述：

  2,6-dimesitylphenyl azide 、 1-iodo-2-(2′,4′,6′-trimethylphenyl)benzene 在 正丁基锂 作用下， 以 乙醚 、 正己烷 为溶剂， 以85%的产率得到(2,6-(2,4,6-Me3C6H2)2C6H3)(2-(2,4,6-Me3C6H2)C6H4)N3H
  参考文献：
  名称：

  通过设计的空间键合和pi键键合封装来稳定芳基钙，-锶和-钡化合物。

  摘要：

  DOI：

  10.1002/anie.200501494

文献信息

• Halogenomercury Salts of Sterically Crowded Triazenides - Convenient Starting Materials for Redox-Transmetallation Reactions
  作者：Sven-Oliver Hauber、Jang Woo Seo、Mark Niemeyer

  DOI：10.1002/zaac.200900482

  日期：2010.4

  redox-transmetallation reactions with rare-earth or alkaline earth metals. Thus, reaction of 4b or 2b with magnesium or ytterbium in tetrahydrofuran afforded the triazenides Dmp(Tph)N3MX(thf) (5b: M = Mg, X = I; 6b: M = Yb, X = Cl) in good yield. All new compounds were characterized by melting point, 1H and 13C NMR spectroscopy and for selected species by IR spectroscopy or mass spectrometry. In addition

  二芳基取代的三氮杂Ar(Ar')N3HgX [Ar/Ar' = Dmp/Mph, X = Cl (2a), Br (3a), I (4a); Ar/Ar' = Dmp/Tph, X = Cl (2b), I (4b) 与 Mph = 2-MesC6H4, Mes = 2,4,6-Me3C6H2, Tph = 2',4',6'-三异丙基联苯- 2-yl 和 Dmp = 2,6-Mes2C6H3] 是通过在乙醚中的盐复分解反应从容易获得的起始材料 Ar(Ar')N3Li 和 HgX2 合成的。这些化合物可用于与稀土或碱土金属的氧化还原金属转移反应。因此，4b 或 2b 与镁或镱在四氢呋喃中的反应以良好的收率提供了三氮化合物 Dmp(Tph)N3MX(thf)（5b：M = Mg，X = I；6b：M = Yb，X = Cl）。所有新化合物均通过熔点、1H 和 13C NMR 光谱进行表征，并通过
• Isostructural Potassium and Thallium Salts of Sterically Crowded Triazenes: A Structural and Computational Study
  作者：Hyui Sul Lee、Sven-Oliver Hauber、Denis Vinduš、Mark Niemeyer

  DOI：10.1021/ic800029z

  日期：2008.5.19

  Because of their similar cationic radii, potassium and thallium(l) compounds are usually regarded as closely related. Homologous molecular species containing either K+ or Tl+ are very rare, however. We have synthesized potassium and thallium salts MN3RR' derived from the biphenyl- or terphenyl-substituted triazenes Tph(2)N(3)H (1a), Dmp(Mph)N3H (1b), Dmp(Tph)N3H (1c), and (Me(4)Ter)(2)N3H (1d) (Dmp = 2,6-Mes(2)C(6)H(3) with Mes = 2,4,6-Me3C6H2; Me(4)Ter = 2,6-(3,5-Me2C6H3)(2)C6H3; Mph = 2-MesC(6)H(4); Tph = 2-TriPC(6)H(4) with Trip = 2,4,6-(Pr3C6H2)-Pr-i). The potassium complexes 2a-d were obtained in almost quantitative yield from the reaction of 1a-d with potassium metal in n-heptane. Metalation of 1a-d with TIOEt afforded the thallium triazenides 3a-d in high yields. All new compounds have been characterized by H-1 and C-13 NMR spectroscopy, elemental analysis, and X-ray crystallography and for selected species by melting point (not 3b), IR spectroscopy (2a, 2d, 3a, 3c, 3d), and mass spectrometry (2a, 3c). In the solid-state structures of monomeric 2a and 3a, quasi-monomeric 2b, 3b, 2c, and 3c, and dimeric 2d and 3d additional metal-eta(n)-pi-arene-interactions to the flanking arms of the biphenyl- and terphenyl groups in the triazenide ligands of decreasing hapticity n are observed. Remarkably, all homologous potassium and thallium complexes crystallize in isomorphous cells. For 2a and 3a, the nature of the M-N and M center dot center dot center dot C(arene) bonding was studied by density functional theory calculations.
• Stabilization of Aryl-Calcium, -Strontium, and -Barium Compounds by Designed Steric and π-Bonding Encapsulation
  作者：Sven-Oliver Hauber、Falk Lissner、Glen B. Deacon、Mark Niemeyer

  DOI：10.1002/anie.200501494

  日期：2005.9.12