N-[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]phenyl]-N'-[[17-[[[hydroxy-[4-(2-phenylethynyl)anilino]methylidene]amino]methyl]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]carbamimidic acid | 1160361-51-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: N-[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]phenyl]-N'-[[17-[[[hydroxy-[4-(2-phenylethynyl)anilino]methylidene]amino]methyl]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]carbamimidic acid
• CAS: 1160361-51-2
• 化学式: C₈₂H₈₄N₆O₈S
• 分子量: 1313.67
• InChiKey: ZWBMTGNLMDTALK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  18.7
• 重原子数：
  97
• 可旋转键数：
  27
• 环数：
  11.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  184
• 氢给体数：
  5
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  1-(4-Iodophenyl)-3-[[17-[[(4-iodophenyl)carbamoylamino]methyl]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]methyl]urea 、 苯乙炔 、 3-(丹磺酰氨基)苯硼酸 在 哌啶 、 bis-triphenylphosphine-palladium(II) chloride 、 copper(l) iodide 、 三叔丁基膦 、 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 、 甲苯 为溶剂， 反应 19.5h， 以35%的产率得到N-[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]phenyl]-N'-[[17-[[[hydroxy-[4-(2-phenylethynyl)anilino]methylidene]amino]methyl]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]carbamimidic acid
  参考文献：
  名称：

  Hybrid Calix[4]arenes via Ionic Hydrogenation and Transition-Metal-Mediated Processes

  摘要：

  We report the first application of ionic hydrogenation for the synthesis of upper-rim urea- or carbamate-derived hybrid calix[4]arenes. Subsequent metal-mediated transformations using 4-iodophenylurea calixarenes afforded structurally unique 1,3-di(biaryl)-, 1,3-di(biarylalkyne)-, or 1,3(biaryl)(biarylalkyne)-derived hybrid calixarenes.

  DOI：

  10.1021/ol900714n

文献信息

• Hybrid Calix[4]arenes via Ionic Hydrogenation and Transition-Metal-Mediated Processes
  作者：Sean P. Bew、Rebecca A. Brimage、Glyn Hiatt-Gipson、Sunil V. Sharma、Sean Thurston

  DOI：10.1021/ol900714n

  日期：2009.6.18

  We report the first application of ionic hydrogenation for the synthesis of upper-rim urea- or carbamate-derived hybrid calix[4]arenes. Subsequent metal-mediated transformations using 4-iodophenylurea calixarenes afforded structurally unique 1,3-di(biaryl)-, 1,3-di(biarylalkyne)-, or 1,3(biaryl)(biarylalkyne)-derived hybrid calixarenes.