1-[4-Tert-butyl-2-[2-[6-[2-[5-tert-butyl-2-[(4-methoxyphenyl)carbamoylamino]phenyl]ethynyl]pyridin-2-yl]ethynyl]phenyl]-3-(4-methoxyphenyl)urea | 1309825-83-9

• 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: 1-[4-Tert-butyl-2-[2-[6-[2-[5-tert-butyl-2-[(4-methoxyphenyl)carbamoylamino]phenyl]ethynyl]pyridin-2-yl]ethynyl]phenyl]-3-(4-methoxyphenyl)urea
• 英文别名: 1-[4-tert-butyl-2-[2-[6-[2-[5-tert-butyl-2-[(4-methoxyphenyl)carbamoylamino]phenyl]ethynyl]pyridin-2-yl]ethynyl]phenyl]-3-(4-methoxyphenyl)urea
• CAS: 1309825-83-9
• 化学式: C₄₅H₄₅N₅O₄
• 分子量: 719.883
• InChiKey: VHWAJVIBOZZURP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.4
• 重原子数：
  54
• 可旋转键数：
  12
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  114
• 氢给体数：
  4
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  1-[4-Tert-butyl-2-[2-[6-[2-[5-tert-butyl-2-[(4-methoxyphenyl)carbamoylamino]phenyl]ethynyl]pyridin-2-yl]ethynyl]phenyl]-3-(4-methoxyphenyl)urea 、 四丁基高氯酸铵 以 氘代氯仿 、 水 、 二甲基亚砜 为溶剂， 生成
  参考文献：
  名称：

  构型灵活的芳基乙炔基双脲受体以相似的高亲和力结合不同的含氧阴离子†

  摘要：

  很少显示出具有相对较小结合口袋的构形灵活的宿主比其他客体优先结合氧阴离子。在本文中，我们公开了双质子，单质子和非质子四面体含氧阴离子与三种不同的吡啶基乙炔基双脲支架的结合。在极性较小的溶剂中，缔合常数的趋势受溶剂化和熵作用的影响很大。然而，在极性更大的溶剂中，缔合常数的趋势与阴离子客体共轭酸的p K a的趋势相匹配，这是对氢键捐赠主体所期望的。

  DOI：

  10.1039/c8cc07301e
• 作为产物：
  描述：

  2,2′-(pyridine-2,6-diylbis(ethyne-2,1-diyl))bis(4-tert-butylaniline) 、 对甲氧基苯异氰酸酯 以 甲苯 为溶剂， 以93%的产率得到1-[4-Tert-butyl-2-[2-[6-[2-[5-tert-butyl-2-[(4-methoxyphenyl)carbamoylamino]phenyl]ethynyl]pyridin-2-yl]ethynyl]phenyl]-3-(4-methoxyphenyl)urea
  参考文献：
  名称：

  Anion-dependent fluorescence in bis(anilinoethynyl)pyridine derivatives: switchable ON–OFF and OFF–ON responses

  摘要：

  苯乙炔骨架的脲和磺酰胺衍生物在质子化时表现出ON-OFF和OFF-ON可切换的比色和荧光响应。

  DOI：

  10.1039/c1cc10947b

文献信息

• Synthetic receptors for hydrosulfide
  申请人：University of Oregon

  公开号：US11187690B2

  公开（公告）日：2021-11-30

  A method for detecting for the presence of H2S or HS− anion in a system, comprising contacting a sample from the system with a compound, or a protonate or salt thereof, having a structure represented by: wherein Y represents an aromatic group or a substituted aromatic group; n is 1 or 2; R is independently H, alkyl, substituted alkyl, a polyether moiety, carboxyl, substituted carboxyl, carbamate, substituted carbonate, carbonyloxy, alkoxy, substituted alkoxy, haloalkyl, halogen, nitro, amino, amido, aryloxy, cyano, hydroxyl, or sulfonyl; R1 is H, substituted lower alkyl, lower alkyl, substituted aralkyl or aralkyl; R2 is selected from H, acyl, substituted aralkyl, aralkyl, phosphonyl, —SO2R3; —C(O)R5; —C(O)OR7 or —C(O)NR9R10; R3; R5; R7; R9 and R10 are each independently selected from H, substituted lower alkyl, lower alkyl, substituted aralkyl, aralkyl, substituted aryl or aryl.

  一种用于检测系统中是否存在H2S或HS−阴离子的方法，包括将系统中的样品与具有以下结构的化合物、其质子化物或盐相接触： 其中Y代表芳香基或取代芳香基；n为1或2；R可以是H、烷基、取代烷基、聚醚基团、羧基、取代羧基、碳酸酯、取代碳酸酯、羰基氧基、烷氧基、取代烷氧基、卤代烷基、卤素、硝基、氨基、酰胺基、芳氧基、氰基、羟基或磺酰基；R1为H、取代低级烷基、低级烷基、取代芳烷基或芳烷基；R2选自H、酰基、取代芳烷基、芳烷基、膦酰基、—SO2R3、—C(O)R5、—C(O)OR7或—C(O)NR9R10；R3、R5、R7、R9和R10各自独立地选自H、取代低级烷基、低级烷基、取代芳烷基、芳烷基、取代芳基或芳基。
• SYNTHETIC RECEPTORS FOR HYDROSULFIDE
  申请人：University of Oregon

  公开号：US20170350870A1

  公开（公告）日：2017-12-07

  A method for detecting for the presence of H 2 S or HS − anion in a system, comprising contacting a sample from the system with a compound, or a protonate or salt thereof, having a structure represented by: wherein Y represents an aromatic group or a substituted aromatic group; n is 1 or 2; R is independently H, alkyl, substituted alkyl, a polyether moiety, carboxyl, substituted carboxyl, carbamate, substituted carbonate, carbonyloxy, alkoxy, substituted alkoxy, haloalkyl, halogen, nitro, amino, amido, aryloxy, cyano, hydroxyl, or sulfonyl; R 1 is H, substituted lower alkyl, lower alkyl, substituted aralkyl or aralkyl; R 2 is selected from H, acyl, substituted aralkyl, aralkyl, phosphonyl, —SO 2 R 3 ; —C(O)R 5 ; —C(O)OR 7 or —C(O)NR 9 R 10 ; R 3 ; R 5 ; R 7 ; R 9 and R 10 are each independently selected from H, substituted lower alkyl, lower alkyl, substituted aralkyl, aralkyl, substituted aryl or aryl.
• Conformationally flexible arylethynyl bis-urea receptors bind disparate oxoanions with similar, high affinities
  作者：Lisa M. Eytel、Alexander C. Brueckner、Jessica A. Lohrman、Michael M. Haley、Paul H.-Y. Cheong、Darren W. Johnson

  DOI：10.1039/c8cc07301e

  日期：——

  Conformationally flexible hosts with relatively small binding pockets are seldom shown to bind oxoanions preferentially over other guests. Herein, we disclose the binding of diprotic, monoprotic, and aprotic tetrahedral oxoanions with three different pyridylethynyl bis-urea scaffolds. In less polar solvent, the trend in association constants appears to be heavily influenced by solvation and entropic

  很少显示出具有相对较小结合口袋的构形灵活的宿主比其他客体优先结合氧阴离子。在本文中，我们公开了双质子，单质子和非质子四面体含氧阴离子与三种不同的吡啶基乙炔基双脲支架的结合。在极性较小的溶剂中，缔合常数的趋势受溶剂化和熵作用的影响很大。然而，在极性更大的溶剂中，缔合常数的趋势与阴离子客体共轭酸的p K a的趋势相匹配，这是对氢键捐赠主体所期望的。
• Anion-dependent fluorescence in bis(anilinoethynyl)pyridine derivatives: switchable ON–OFF <i>and</i> OFF–ON responses
  作者：Calden N. Carroll、Brian A. Coombs、Sean P. McClintock、Charles A. Johnson II、Orion B. Berryman、Darren W. Johnson、Michael M. Haley

  DOI：10.1039/c1cc10947b

  日期：——

  Urea and sulfonamide derivatives of an arylacetylene scaffold exhibit ON–OFF and OFF–ON switchable colorimetric and fluorescent responses upon protonation.

  苯乙炔骨架的脲和磺酰胺衍生物在质子化时表现出ON-OFF和OFF-ON可切换的比色和荧光响应。