5,11,17,23-Tetrakis(bromomethyl)-4,6,10,12,16,18,22,24,25,26,27,28-dodecamethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene | 1012370-86-3

• 分子结构分类: 有机化合物 - 苯类化合物
• 英文名称: 5,11,17,23-Tetrakis(bromomethyl)-4,6,10,12,16,18,22,24,25,26,27,28-dodecamethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene
• 英文别名: 5,11,17,23-tetrakis(bromomethyl)-4,6,10,12,16,18,22,24,25,26,27,28-dodecamethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene
• CAS: 1012370-86-3
• 化学式: C₄₄H₅₂Br₄
• 分子量: 900.513
• InChiKey: KEWLCIHAVDGEHT-UHFFFAOYSA-N

物化性质

• 沸点：
  827.7±60.0 °C(Predicted)
• 密度：
  1.395±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  14.3
• 重原子数：
  48
• 可旋转键数：
  4
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为反应物：
  描述：

  5,11,17,23-Tetrakis(bromomethyl)-4,6,10,12,16,18,22,24,25,26,27,28-dodecamethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene 、 (4-pentylbenzyl)pyridin-3-ylamine 生成
  参考文献：
  名称：

  Modular assembly of a preorganised, ditopic receptor for dicarboxylates

  摘要：

  我们制备了两种钙并[4]炔衍生的阴离子宿主，它们分别具有 1,3 邻位构象和锥形构象；1,3 邻位体系以二位方式结合二羧酸阴离子，而锥形化合物则被羧酸盐去质子化。

  DOI：

  10.1039/b512779c
• 作为产物：
  描述：

  聚合甲醛 、 3,5,7,10,12,14,17,19,21,24,26,28-dodecamethyl [1.1.1.1]metacyclophane 在 氢溴酸 、 锌 作用下， 生成 5,11,17,23-Tetrakis(bromomethyl)-4,6,10,12,16,18,22,24,25,26,27,28-dodecamethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene
  参考文献：
  名称：

  Modular assembly of a preorganised, ditopic receptor for dicarboxylates

  摘要：

  我们制备了两种钙并[4]炔衍生的阴离子宿主，它们分别具有 1,3 邻位构象和锥形构象；1,3 邻位体系以二位方式结合二羧酸阴离子，而锥形化合物则被羧酸盐去质子化。

  DOI：

  10.1039/b512779c

文献信息

• Electrochemical Synthesis of a Tetradentate Copper N-Heterocyclic Carbene Calix[4]arene and Its Transmetalation to Palladium: Activity of the Palladium Complex in Suzuki–Miyaura Cross-Coupling
  作者：Emma K. Bullough、Marc A. Little、Charlotte E. Willans

  DOI：10.1021/om301085s

  日期：2013.1.28

  A novel N-heterocyclic carbene 1,3-alternate calix[4]arene complex bearing four palladium(II) centers per ligand has been prepared. Electrochemical synthetic methods were used to prepare the corresponding copper(I) complex, followed by transmetalation onto palladium(II). The activity of the palladium complex was probed in the Suzuki–Miyaura cross-coupling reaction. An inverse correlation between palladium

  制备了一种新的N-杂环卡宾1，3-交替杯[4]芳烃配合物，每个配体带有四个钯（II）中心。使用电化学合成方法制备相应的铜（I）配合物，然后将其金属转移到钯（II）上。在Suzuki-Miyaura交叉偶联反应中检测了钯配合物的活性。观察到钯浓度与活性之间呈负相关，结果表明圆锥构象中的杯[4]芳烃可减少钯（0）纳米簇的聚集，而我们的1,3-交替杯[4]芳烃则没有提供任何超分子稳定作用。
• Induced Fit Interanion Discrimination by Binding-Induced Excimer Formation
  作者：Maria H. Filby、Sara Jane Dickson、Nelsi Zaccheroni、Luca Prodi、Sara Bonacchi、Marco Montalti、Martin J. Paterson、Terry D. Humphries、Claudio Chiorboli、Jonathan W. Steed

  DOI：10.1021/ja711012d

  日期：2008.3.1

  The synthesis, photophysical, and anion-binding properties of a series of di-, tri-, and tetrapodal anion-binding hosts based on aminopyridinium units with pyrenyl reporter groups are described. The ditopic mesitylene-derived calix[4]arene-based host 4 binds strongly to dicarboxylates, particularly malonate, in a 2:1 anion:host ratio but is essentially nonemissive in the presence of all anions except chloride because of intramolecular quenching by the pyridinium units. Addition of chloride results in a conformational change, giving an initial increase in emission assigned to intramolecular excimer formation. Further chloride addition also results in an increase in the intensity of the pyrenyl monomer emission as chloride binding reduces the acceptor ability of the pyridinium groups. This behavior is not exhibited by control compounds 5 and 6, which lack the ditopic geometry and calixarene spacer unit; however, tripodal 6 forms 1:2 anion:host complexes with a range of anions.
• Modular assembly of a preorganised, ditopic receptor for dicarboxylates
  作者：Maria H. Filby、Terry D. Humphries、David R. Turner、Ritu Kataky、Jaanus Kruusma、Jonathan W. Steed

  DOI：10.1039/b512779c

  日期：——

  Two types of calix[4]arene derived hosts for anions with, respectively, 1,3-alternate and cone conformations have been prepared; the 1,3-alternate system binds dicarboxylate anions in a ditopic manner while the cone compounds are deprotonated by carboxylates.

  我们制备了两种钙并[4]炔衍生的阴离子宿主，它们分别具有 1,3 邻位构象和锥形构象；1,3 邻位体系以二位方式结合二羧酸阴离子，而锥形化合物则被羧酸盐去质子化。
• Allosteric effects in a tetrapodal imidazolium-derived calix[4]arene anion receptor
  作者：Charlotte E. Willans、Kirsty M. Anderson、Lydia C. Potts、Jonathan W. Steed

  DOI：10.1039/b904148f

  日期：——

  1,3-alternate calix[4]arene host binds anions as 1 : 2 complexes via a range of CH⋯anion hydrogen bonds. Allosteric enhancement of the affinity for the second chloride anion is observed. X-Ray crystal structures of the chloride, bromide and nitrate complexes suggest that this behaviour is linked to inter-binding site communication mediated by the calixarene framework. The imidazolium groups exist as

  一种基于对位四足的咪唑鎓的1,3-替代物 杯[4]芳烃主体通过一系列CH阴离子氢键以1：2的配合物的形式结合阴离子。观察到对第二氯阴离子的亲和力的变构增强。氯化物，溴化物和硝酸盐络合物的X射线晶体结构表明，这种行为与杯芳烃骨架介导的相互结合位点通讯有关。咪唑鎓基团作为任一存在于出或出出构象异构体相对于所述杯芳烃，用氯化物络合物表现出构象同构，使得两种形式都存在于相同的晶体结构。