2-isobutyl-1,6,11-tris[(4-methylphenyl)sulfonyl]-1,6,11-triazacyclopentadeca-3,8,13-triyne | 1353055-23-8

• 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-isobutyl-1,6,11-tris[(4-methylphenyl)sulfonyl]-1,6,11-triazacyclopentadeca-3,8,13-triyne
• 英文别名: 1,6,11-Tris-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)-1,6,11-triazacyclopentadeca-3,8,13-triyne；1,6,11-tris-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)-1,6,11-triazacyclopentadeca-3,8,13-triyne
• CAS: 1353055-23-8
• 化学式: C₃₇H₄₁N₃O₆S₃
• 分子量: 719.947
• InChiKey: KQOXSYLIRGFBTC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.5
• 重原子数：
  49
• 可旋转键数：
  8
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.35
• 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：

  2-isobutyl-1,6,11-tris[(4-methylphenyl)sulfonyl]-1,6,11-triazacyclopentadeca-3,8,13-triyne 在 Wilkinson's catalyst 作用下， 以 甲苯 为溶剂， 反应 15.5h， 以75%的产率得到4,9,14-Tris-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene
  参考文献：
  名称：

  Rhodium(I)-Catalyzed [2 + 2 + 2] Cycloaddition Reactions of Triacetylenic 15-Membered Aza Macrocycles: A Comparative Structural Study

  摘要：

  A variety of new nitrogen-containing 15-membered triacetylenic macrocycles with one or two alkyl substituents in a propargylic position have been efficiently synthesized and completely characterized. These macrocyclic systems undergo [2 + 2 + 2] cycloaddition reactions, leading to the corresponding fused tetracycles with a benzene core on treatment with Wilkinson's catalyst, [RhCl(PPh3)(3)]. The effects of alkyl chains have been evaluated on both the efficiency of the reaction and the conformational and structural analysis of the reactants.

  DOI：

  10.1021/om200927f
• 作为产物：
  描述：

  6-methyl-2-heptyne-1,4-diol 在 偶氮二甲酸二异丙酯 、 potassium carbonate 、 三苯基膦 、 三氟乙酸 作用下， 以 四氢呋喃 、 二氯甲烷 、 乙腈 为溶剂， 反应 34.5h， 生成 2-isobutyl-1,6,11-tris[(4-methylphenyl)sulfonyl]-1,6,11-triazacyclopentadeca-3,8,13-triyne
  参考文献：
  名称：

  Rhodium(I)-Catalyzed [2 + 2 + 2] Cycloaddition Reactions of Triacetylenic 15-Membered Aza Macrocycles: A Comparative Structural Study

  摘要：

  A variety of new nitrogen-containing 15-membered triacetylenic macrocycles with one or two alkyl substituents in a propargylic position have been efficiently synthesized and completely characterized. These macrocyclic systems undergo [2 + 2 + 2] cycloaddition reactions, leading to the corresponding fused tetracycles with a benzene core on treatment with Wilkinson's catalyst, [RhCl(PPh3)(3)]. The effects of alkyl chains have been evaluated on both the efficiency of the reaction and the conformational and structural analysis of the reactants.

  DOI：

  10.1021/om200927f

文献信息

• Rhodium(I)-Catalyzed [2 + 2 + 2] Cycloaddition Reactions of Triacetylenic 15-Membered Aza Macrocycles: A Comparative Structural Study
  作者：Sandra Brun、Anna Torrent、Anna Pla-Quintana、Anna Roglans、Xavier Fontrodona、Jordi Benet-Buchholz、Teodor Parella

  DOI：10.1021/om200927f

  日期：2012.1.9

  A variety of new nitrogen-containing 15-membered triacetylenic macrocycles with one or two alkyl substituents in a propargylic position have been efficiently synthesized and completely characterized. These macrocyclic systems undergo [2 + 2 + 2] cycloaddition reactions, leading to the corresponding fused tetracycles with a benzene core on treatment with Wilkinson's catalyst, [RhCl(PPh3)(3)]. The effects of alkyl chains have been evaluated on both the efficiency of the reaction and the conformational and structural analysis of the reactants.