4,9-bis[(4-methylphenyl)sulfonyl]-4,9-diazatrideca-1,(E)-6-dien-11-yne | 1236361-81-1

• 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: 4,9-bis[(4-methylphenyl)sulfonyl]-4,9-diazatrideca-1,(E)-6-dien-11-yne
• 英文别名: N-[(E)-4-[but-2-ynyl-(4-methylphenyl)sulfonylamino]but-2-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
• CAS: 1236361-81-1
• 化学式: C₂₅H₃₀N₂O₄S₂
• 分子量: 486.656
• InChiKey: QAEVEFPMWQQQKS-CMDGGOBGSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  33
• 可旋转键数：
  11
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.28
• 拓扑面积：
  91.5
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  四氢呋喃 、 bis(1,5-cyclooctadiene)nickel (0) 、 4,9-bis[(4-methylphenyl)sulfonyl]-4,9-diazatrideca-1,(E)-6-dien-11-yne 反应 72.0h， 以50%的产率得到[(4,9-bis(4-tolylsulfonyl)-4,9-diazatrideca-1,(E)-6-dien-11-yne)nickel(0)]*0.25THF
  参考文献：
  名称：

  Nickel(0) Complexes of Acyclic Polyunsaturated Aza Ligands

  摘要：

  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.

  DOI：

  10.1021/om301160m
• 作为产物：
  描述：

  N-(叔丁氧羰基)对甲苯磺酰胺 在 potassium carbonate 、 三氟乙酸 作用下， 以 二氯甲烷 、 乙腈 为溶剂， 反应 24.5h， 生成 4,9-bis[(4-methylphenyl)sulfonyl]-4,9-diazatrideca-1,(E)-6-dien-11-yne
  参考文献：
  名称：

  Nickel(0) Complexes of Acyclic Polyunsaturated Aza Ligands

  摘要：

  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.

  DOI：

  10.1021/om301160m

文献信息

• Enantioselective Intramolecular [2+2+2] Cycloaddition of Dienynes for the Construction of Adjacent Three Chiral Centers
  作者：Takanori Shibata、Mayumi Otomo、Kohei Endo

  DOI：10.1055/s-0029-1219815

  日期：2010.5

  A chiral rhodium catalyst realized the first intramolecular [2+2+2] cycloaddition of yne-ene-enes, and chiral multicyclic cyclohexenes with adjacent three chiral centers were afforded with high to excellent ee.

  一种手性铑催化剂实现了首次分子内[2+2+2]炔-烯-烯环加成，并实现了具有相邻三个手性中心的手性多环环己烯的高到极好的ee。
• 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.