(E,E)-1,6,11-tris(4-tolylsulfonyl)-1,6,11-triazacyclopentadeca-3,8-diene-13-yne | 916330-32-0

• 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: (E,E)-1,6,11-tris(4-tolylsulfonyl)-1,6,11-triazacyclopentadeca-3,8-diene-13-yne
• 英文别名: (3E,8E)-1,6,11-tris-(4-methylphenyl)sulfonyl-1,6,11-triazacyclopentadeca-3,8-dien-13-yne
• CAS: 916330-32-0
• 化学式: C₃₃H₃₇N₃O₆S₃
• 分子量: 667.871
• InChiKey: YTMDAMUWCYPLFA-YDFGWWAZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.6
• 重原子数：
  45
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  137
• 氢给体数：
  0
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  bis(1,5-cyclooctadiene)nickel (0) 、 (E,E)-1,6,11-tris(4-tolylsulfonyl)-1,6,11-triazacyclopentadeca-3,8-diene-13-yne 以 四氢呋喃 为溶剂， 以91%的产率得到(E,E)-1,6,11-tris(4-tolylsulfonyl)-1,6,11-triazacyclopentadeca-3,8-diene-13-yne-dinickle(0)-1,5-cyclooctadiene
  参考文献：
  名称：

  Nickel(0) Complexes of Polyunsaturated Azamacrocyclic Ligands

  摘要：

  A series of nickel(0) complexes, 3, 4, and 5, containing unsaturated 15-membered azamacrocyclic ligands have been synthesized. Structural characterization of the complexes is based on NMR spectroscopy, X-ray diffraction analysis, and differential scanning calorimetry. In addition, the catalytic activity of the complexes in the Suzuki-Miyaura cross-coupling of arylboronic acids and aryl halides has been tested.

  DOI：

  10.1021/om201271y

文献信息

• Chiral and Stable Palladium(0) Complexes of Polyunsaturated Aza-macrocyclic Ligands:  Synthesis and Structural Analysis
  作者：Anna Pla-Quintana、Anna Torrent、Anna Dachs、Anna Roglans、Roser Pleixats、Marcial Moreno-Mañas、Teodor Parella、Jordi Benet-Buchholz

  DOI：10.1021/om060667f

  日期：2006.11.1

  type of chiral and stable palladium(0) complexes of polyunsaturated aza-macrocyclic ligands were prepared and fully characterized by means of NMR spectroscopy and X-ray diffraction. Fifteen-membered alkene−alkyne type ligands as well as 20- and 25-membered polyolefinic ligands showed a preference for tricoordination with the metal. The stereochemical complexity of these complexes is related to the different

  制备了一种新型的多不饱和氮杂-大环配体的手性和稳定的钯（0）配合物，并通过NMR光谱和X射线衍射对其进行了充分表征。15元烯烃-炔型配体以及20元和25元聚烯烃配体显示出与金属三配位的偏好。这些配合物的立体化学复杂性与不同的异构体有关，这些异构体可以通过将金属络合到所涉及的每个烯烃的两个面中的一个上而形成。当钯碳与金属配位时，钯-烯烃相互作用的钯环丙烷配方可以清楚地显示出烯烃碳原子的立体性。六元螯合环促进了大环配体的预取向和用于形成复合物的烯键的预定位，从而说明了结构的稳定性。已发现在形成的立体异构体中，Palladacyclohexanic环的构象是至关重要的。配合物的这些结构特征已在溶液中通过NMR光谱进行了研究，并在固态下通过X射线衍射分析进行了研究。
• Nickel(0) Complexes of Acyclic Polyunsaturated Aza Ligands
  作者：Sandra Brun、Òscar Torres、Anna Pla-Quintana、Anna Roglans、Richard Goddard、Klaus-Richard Pörschke

  DOI：10.1021/om301160m

  日期：2013.3.25

  The acydic 4,9-bis(4-tolylsulfonyl)-4,9-diazadodeca-1,11-dien-6-yne (1) and 4,9-bis(4-tolylsulfonyl)-4,9-diazatrideca-1,(E)-6-dien-11-yne (2), which differ in the sequence of the two ene and one yne functions in the chain, have been reacted with 1 and 2 equiv of Ni(cod)(2). The reaction with 1 equiv of Ni(cod)(2) affords the mononuclear trigonalplanar nickel(0) complexes 3 and 5. These react with a further 1 equiv of Ni(cod)(2) by addition of a Ni(cod) entity to give the dinuclear derivatives 4 and 6. While 3 forms a mixture of isomers C-2-3 and C-s-3 in solution, C-2-3 is exclusively present in the crystal, where it is packed in parallel columns. Complex 6 crystallizes as a spherulite. Complexes 3-6 have been characterized by NMR and single-crystal X-ray structure analysis, and a detailed conformational analysis is given.