50,52,55,58-Tetrahexadecyl-50,52,55,58-tetrazatridecacyclo[43.3.1.12,6.13,48.19,13.112,15.114,18.121,25.124,27.126,30.133,37.136,39.138,42]hexaconta-1(48),2,4,6(60),9(59),10,12,14,16,18(57),21(56),22,24,26,28,30(54),33(53),34,36,38,40,42(51),45(49),46-tetracosaen-7,19,31,43-tetrayne | 1299831-40-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吲哚及其衍生物
• 英文名称: 50,52,55,58-Tetrahexadecyl-50,52,55,58-tetrazatridecacyclo[43.3.1.12,6.13,48.19,13.112,15.114,18.121,25.124,27.126,30.133,37.136,39.138,42]hexaconta-1(48),2,4,6(60),9(59),10,12,14,16,18(57),21(56),22,24,26,28,30(54),33(53),34,36,38,40,42(51),45(49),46-tetracosaen-7,19,31,43-tetrayne
• 英文别名: 50,52,55,58-tetrahexadecyl-50,52,55,58-tetrazatridecacyclo[43.3.1.12,6.13,48.19,13.112,15.114,18.121,25.124,27.126,30.133,37.136,39.138,42]hexaconta-1(48),2,4,6(60),9(59),10,12,14,16,18(57),21(56),22,24,26,28,30(54),33(53),34,36,38,40,42(51),45(49),46-tetracosaen-7,19,31,43-tetrayne
• CAS: 1299831-40-5
• 化学式: C₁₂₀H₁₅₆N₄
• 分子量: 1654.59
• InChiKey: TVSUVCLJUYTSQO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  44.5
• 重原子数：
  124
• 可旋转键数：
  60
• 环数：
  13.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  19.7
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为产物：
  描述：

  (((9-hexadecyl-9H-carbazole-3,6-diyl)bis(ethyne-2,1-diyl))bis([1,1'-biphenyl]-4',4-diyl))bis(phenylmethanone) 在 tris[N-(tert-butyl)(3,5-dimethylphenyl)amido]molybdenum(VI) propylidyne 、 tris(2-hydroxy-3-isopropylbenzyl)methane 作用下， 以 四氯化碳 为溶剂， 反应 1.0h， 以96%的产率得到50,52,55,58-Tetrahexadecyl-50,52,55,58-tetrazatridecacyclo[43.3.1.12,6.13,48.19,13.112,15.114,18.121,25.124,27.126,30.133,37.136,39.138,42]hexaconta-1(48),2,4,6(60),9(59),10,12,14,16,18(57),21(56),22,24,26,28,30(54),33(53),34,36,38,40,42(51),45(49),46-tetracosaen-7,19,31,43-tetrayne
  参考文献：
  名称：

  高度活跃的多配体基炔烃复分解催化剂

  摘要：

  已开发出由钼（VI）丙炔和多齿三（2-羟基苄基）甲烷配体组成的炔烃复分解催化剂，具有出色的稳定性（在室温下在溶液中可保持活性数月），高活性和宽泛的官能团耐受性。单丙炔基或二丙炔基底物（包括具有挑战性的杂环底物（例如吡啶））的均二聚和环寡聚在封闭系统中于40–55°C下有效进行。已经研究了配体的结构和催化活性的关系，这表明多齿酚配体的邻位对这种催化剂体系的稳定性和活性至关重要。

  DOI：

  10.1002/chem.201505174

文献信息

• Highly Active Multidentate Catalysts for Efficient Alkyne Metathesis
  申请人：THE REGENTS OF THE UNIVERSITY OF COLORADO, A BODY CORPORATE

  公开号：US20130261295A1

  公开（公告）日：2013-10-03

  The invention relates to highly active and selective catalysts for alkyne metathesis. In one aspect, the invention includes a multidentate organic ligand wherein one substrate-binding site of the metal center is blocked. In another aspect, the invention includes N-quaternized or silane-based multidentate organic ligands, capable of binding to metals. In yet another aspect, the invention includes N-quaternized or silane-based multidentate catalysts. The catalysts of the invention show high robustness, strong resistance to small alkyne polymerization and significantly enhanced catalytic activity compared to their corresponding non-quaternized or non-silane-based multidentate catalyst analogues.

  该发明涉及用于炔烃交换反应的高活性和选择性催化剂。在一个方面，该发明包括一种多齿有机配体，其中金属中心的一个底物结合位点被阻塞。在另一个方面，该发明包括N-季铵化或硅基多齿有机配体，能够与金属结合。在另一个方面，该发明包括N-季铵化或硅基多齿催化剂。该发明的催化剂表现出高稳定性，对小炔烃聚合具有很强的抵抗力，并且与其对应的非季铵化或非硅基多齿催化剂类似物相比，具有显着增强的催化活性。
• Highly Active Multidentate Alkyne Metathesis Catalysts: Ligand-Activity Relationship and Their Applications in Efficient Synthesis of Porphyrin-Based Aryleneethynylene Polymers
  作者：Kuthanapillil Jyothish、Qi Wang、Wei Zhang

  DOI：10.1002/adsc.201200243

  日期：2012.8.13

  tris(arylmethyl)ammonium-coordinated molybdenum(VI) propylidyne catalysts was synthesized. Such N-quarternized multidentate catalysts showed high robustness, strong resistance to small alkyne polymerization and significantly enhanced catalytic activity compared to their corresponding tris(arylmethyl)amine-based analogues. The high activity of these new catalysts also enabled the efficient synthesis of ethynylene-bridged

  合成了一系列的三（芳甲基）铵配位的钼（VI）丙炔催化剂。与它们相应的基于三（芳基甲基）胺的类似物相比，这种N-季铵化的多齿催化剂显示出高的鲁棒性，对小炔烃聚合的强耐受性和显着增强的催化活性。这些新型催化剂的高活性还使得能够通过炔烃复分解反应有效合成乙炔桥连的卟啉基亚芳基乙炔聚合物，这是一种高效，无缺陷，可行的合成此类引人入胜的聚合物的方法。
• Introducing A Podand Motif to Alkyne Metathesis Catalyst Design: A Highly Active Multidentate Molybdenum(VI) Catalyst that Resists Alkyne Polymerization
  作者：Kuthanapillil Jyothish、Wei Zhang

  DOI：10.1002/anie.201007559

  日期：2011.4.4

  Podand prevents polymers: The molybdenum(VI) propylidyne catalyst 1 with a podand triphenolamine ligand shows high activity in the metathesis of a variety of alkyne substrates, including heterocycles that contain donor moieties. With one substrate‐binding site blocked by the multidentate ligand, the undesired polymerization of small alkynes that occurs with non‐podand‐ligand complex 2 is completely

  Podand防止聚合物：具有podand三酚胺配体的钼（VI）丙炔催化剂1在多种炔烃底物的复分解反应中显示出高活性，包括含有供体部分的杂环。由于一个底物结合位点被多齿配体封闭，完全抑制了与非配体-配体配合物2发生的小炔烃的不希望有的聚合。
• HIGHLY ACTIVE MULTIDENTATE CATALYSTS FOR EFFICIENT ALKYNE METATHESIS
  申请人：THE REGENTS OF THE UNIVERSITY OF COLORADO, A BODY CORPORATE

  公开号：US20150273457A1

  公开（公告）日：2015-10-01

  The invention relates to highly active and selective catalysts for alkyne metathesis. In one aspect, the invention includes a multidentate organic ligand wherein one substrate-binding site of the metal center is blocked. In another aspect, the invention includes N-quaternized or silane-based multidentate organic ligands, capable of binding to metals. In yet another aspect, the invention includes N-quaternized or silane-based multidentate catalysts. The catalysts of the invention show high robustness, strong resistance to small alkyne polymerization and significantly enhanced catalytic activity compared to their corresponding non-quaternized or non-silane-based multidentate catalyst analogues.

  本发明涉及高活性和选择性的炔烃交换催化剂。在一个方面，本发明包括一种多齿有机配体，其中金属中心的一个底物结合位点被阻塞。在另一个方面，本发明包括N-季铵化或硅烷基多齿有机配体，能够结合金属。在另一个方面，本发明包括N-季铵化或硅烷基多齿催化剂。本发明的催化剂表现出高稳健性，对小炔烃聚合具有强抗性，并且与其相应的非季铵化或非硅烷基多齿催化剂类似物相比，具有显著增强的催化活性。
• US8993804B2
  申请人：——

  公开号：US8993804B2

  公开（公告）日：2015-03-31