1-(3,5-di-tert-butyl-2-hydroxybenzyl)-4,7-dimethyl-1,4,7-triazacyclononane | 194734-55-9

• 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-di-tert-butyl-2-hydroxybenzyl)-4,7-dimethyl-1,4,7-triazacyclononane
• 英文别名: 1-(3,5-di-tert-butyl-2-hydroxybenzyl)-4,7-dimethyltriazacyclononane；2,4-Ditert-butyl-6-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]phenol
• CAS: 194734-55-9
• 化学式: C₂₃H₄₁N₃O
• 分子量: 375.598
• InChiKey: TVKSOIXPBOKGEW-UHFFFAOYSA-N

物化性质

• 沸点：
  441.7±40.0 °C(Predicted)
• 密度：
  0.980±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.6
• 重原子数：
  27
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.74
• 拓扑面积：
  30
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  1-(3,5-di-tert-butyl-2-hydroxybenzyl)-4,7-dimethyl-1,4,7-triazacyclononane 以 苯 为溶剂， 生成 [(1-(3,5-di-tert-butyl-2-hydroxybenzyl)-4,7-dimethyltriazacyclononane(-1H))Sc(O-p-tolyl)2]
  参考文献：
  名称：

  中性N 3供体配体的of和钇三（（三甲基甲硅烷基）甲基）配合物家族。

  摘要：

  报道了含有三（3,5-二甲基吡唑基）甲烷（HC（Me 2 pz）3）和1,3,5-三甲基三氮杂环己烷（Me 3 [6] aneN 3）配体的第一组3有机金属化合物，以及同源的1,4,7-三氮杂环壬烷负载的化合物和许多配体的三氯化物衍生物。M（CH 2 SiMe 3）3（THF）2（M = Sc，Y）与Me 3 [9] aneN 3（1,4,7-三甲基三氮杂环壬烷），HC（Me 2 pz）3或Me 3反应[6] aneN 3得到相应的三（（三甲基甲硅烷基）甲基）衍生物M（Me 3 [9] aneN 3）（CH 2 SiMe 3）3（M = Sc（1），Y（2）），M {HC（Me 2 pz）3 }（CH 2 SiMe 3）3（M = Sc（3），Y（4））和M（Me 3 [6] aneN 3）（CH 2 SiMe 3）3（M = Sc（12），Y （13））。反应3与2,6-二甲基苯酚（ArOH）生成三（芳氧基）衍生物Sc

  DOI：

  10.1021/om050209r
• 作为产物：
  描述：

  2,4-二叔丁基苯酚 在 氢氧化钾 、 lithium hydroxide 、 三溴化磷 作用下， 以 甲醇 、 氯仿 、 甲苯 为溶剂， 反应 19.0h， 生成 1-(3,5-di-tert-butyl-2-hydroxybenzyl)-4,7-dimethyl-1,4,7-triazacyclononane
  参考文献：
  名称：

  Phenoxyl Radical Complexes of Zinc(II)

  摘要：

  A series of phenoxyl radical complexes of zinc(II) have been generated in solution and, in one instance, isolated as solid material (5) in order to study their spectroscopic features by EPR, resonance Raman, and UV-vis spectroscopy. They serve as model complexes for the active form of the copper containing fungal enzyme galactose oxidase. The complexes [Zn((LH2)-H-1)]BF4 . H2O (1), [Zn((LH2)-H-2)]BF4 . H2O (2), [Zn((LH)-H-2)] (2a), [Zn(L-3)(Ph(2)acac)] (3), [Zn(L-4)(Ph(2)acac)] (4), and [Zn(L-4)(Me-acac)] (6) were synthesized from solutions of Zn(BF4)(2) . 4H(2)O and the corresponding ligand ((LH3)-H-1=1,4,7-tris(3,5-tert-butyl-2-hydroxybenzyl)-1,4,7-triazacyclonane; (LH3)-H-2=1,4,7-tris(3-tert-butyl-5-methoxy-2-hydroxybenzyl)-1,4,7-triazacyclonane; (LH)-H-3=1,4-dimethyl-7-(3,5-di-tert-butyl-2-hydroxybenzyl)-1,4,7-triazacyclononane; (LH)-H-4=1,4-dimethyl-7-(3-tert-butyl-5-methoxy-2-hydroxybenzyl)-1,4,7-triazacyclononane, Ph(2)acac(-)=1,3-diphenyl-1,3-propanedionate, and Me-acac(-)=3-methyl-2,4-pentanedionate). Complexes 2, 3.0.5 toluene.1n-hexane, and 4 were structurally characterized by single-crystal X-ray crystallography. An electrochemical investigation of these complexes in CH3CN and/or CH2Cl2 solution revealed that the coordinated phenolate ligands undergo reversible one-electron oxidations with formation of coordinated phenoxyl radicals. Synthetically, the microcrystalline, paramagnetic (mu(eff)=1.7 mu(B)), solid material of [Zn(L-4)(Ph(2)acac)]PF6 (5) was produced by one electron oxidation of 4 by 1 equiv of ferrocenium hexafluorophosphate in dry CH2Cl2. Oxidation of coordinated phenol pendent arms in 1, 2, and 2a occurs at significantly higher potentials and is irreversible. Electronic (UV-vis), electron paramagnetic resonance (EPR), and resonance Raman (RR) spectra of the radicals have been studied in solution and allow the description of the electronic structure of these coordinated phenoxyl radical complexes.

  DOI：

  10.1021/ja970417d

文献信息

• New main-group and early transition-metal complexes of mono-pendant arm triazacyclononane ligands
  作者：Sergei Y. Bylikin、David A. Robson、Nigel A. H. Male、Leigh H. Rees、Philip Mountford、Martin Schröder

  DOI：10.1039/b008267h

  日期：——

  KLc2a–c by reaction with potassium hydride in tetrahydrofuran (THF). An improved synthesis of HLc1c is also reported. Reaction of KLa–c with Group 13 metal salts MCl3 (M = Al, Ga or In) gives monomeric derivatives [M(κ4-La–c)Cl2] 3–5 in good yields. The crystal structure of [In(κ4-Lb)Cl2] 5b has been determined and confirms the six-coordinate, cis-dichloride structures proposed for these complexes. Reaction

  先前描述的单阴离子，侧链大环的新的3族，13族和早期过渡金属配合物的族 配体描述了L a，L b和L c，其中HL a  =（3,5-二甲基-2-羟基苄基）-4,7-二异丙基-1,4,7-三氮杂环壬烷1a，HL b  =（3,5-di -叔丁基-2-羟基苄基）-4,7-二异丙基-1,4,7-三氮杂环壬烷1b，且HL c  =（3,5-二叔丁基-2-羟基苄基）-4,7-二甲基-1,4,7-三氮杂环壬烷1c。这配体先兆1a–c被定量转换为相应的新钾盐KL a，KL b和KL c 2a–c通过与氢化钾 在 四氢呋喃（THF ）。还报道了HL c 1c的改进的合成。KL的反应A-C与第13族金属的盐的MC1 3（M =铝，Ga或In）给出的单体的衍生物[M（κ 4 -L A-C ）氯2 ] 3 - 5以良好的收率。[在（κ的晶体结构4 -L b）氯2 ]图5b已被确定和证实的六配位，顺提出用于这些
• Cationic catalyst system
  申请人：——

  公开号：US20040024234A1

  公开（公告）日：2004-02-05

  A 3+ metal complex for coordination polymerization of olefins is disclosed. The precursor metal complex is stabilized by a anionic multidentate ligand and at least two monoanionic ligands. The multidentate ligand and the transition metal form a metallocycle having at least five primary atoms, counting any &pgr;-bound cyclopentadienyl group in the metallocycle as two primary atoms. Olefin polymerization is exemplified.

  揭示了一种用于烯烃协同聚合的3+金属配合物。前体金属配合物由一个阴离子多齿配体和至少两个单阴离子配体稳定。多齿配体和过渡金属形成至少含有五个主要原子的金属环，将金属环中的任何π-键环戊二烯基团计为两个主要原子。举例说明了烯烃聚合。
• Neutral and cationic organometallic aluminium and indium complexes of mono-pendant arm triazacyclononane ligands
  作者：David A. Robson、Sergei Y. Bylikin、Martine Cantuel、Nigel A. H. Male、Leigh H. Rees、Philip Mountford、Martin Schröder

  DOI：10.1039/b007323g

  日期：——

  Organometallic monomeric and dimeric, neutral and cationic, κ2- and κ4-coordinated mono-pendant arm triazacyclononane complexes of aluminium and indium have been prepared, along with three new mono-pendant arm triazacyclononane ligand precursors HL4, HL5 and HL6 (HL4 = 1-(2-hydroxy-2-methylethyl)-4,7-diisopropyl-1,4,7-triazacyclononane; HL5 = 1-(2-hydroxy-2-methylethyl)-4,7-dimethyl-1,4,7-triazacyclononane;

  有机金属单体和二聚体，中性和阳离子，κ 2 -和κ 4的铝和铟配位的单挂件臂氮杂环壬烷配合物已经制备，用三新单挂件臂沿三氮杂环壬烷 配体前体HL 4，HL 5和HL 6（HL 4  = 1-（2-羟基-2-甲基乙基）-4,7-二异丙基-1,4,7-三氮杂环壬烷; HL 5  = 1-（2-羟基-2 -甲基乙基）-4，7-二甲基-1，4，7-三氮杂环壬烷； HL 6  ＝ 1-（2-羟基-2，2-二苯乙基）-4，7-二异丙基-1，4，7-三氮杂环壬烷）。HL 4或HL 5与AlMe 3或阿尔梅3 ·PY给出了μ-醇盐桥二聚的配合物[铝2（κ 2 -L 4）2我4 ]和[铝2（κ 2 -L 5）2我4 ]。HL 4与以下两个等价物的反应AlMe 3给人的单体化合物[铝（κ 2 -L 4 ·阿尔梅3）Me 2 ]也可通过处理[铝制备2（κ 2 -L 4）2我4 ]与2个当量的AlMe 3。HL的反应2与阿尔梅3
• New N- and O-donor ligand environments in organoscandium chemistry
  作者：Michael E.G Skinner、Ben R Tyrrell、Benjamin D Ward、Philip Mountford

  DOI：10.1016/s0022-328x(01)01359-6

  日期：2002.3

  The synthesis and characterisation of three new classes of organoscandium compound with non-cyclopentadienyl, mono- or di-anionic supporting ligands possessing N-4-, N3O- or N2O2-donor atom sets are described. (C) 2002 Elsevier Science B.V. All rights reserved.