3,25-Dioxa-11,14,17-trithia-31-azatetracyclo[25.3.1.04,9.019,24]hentriaconta-1(31),4,6,8,19,21,23,27,29-nonaene | 1594135-71-3

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 3,25-Dioxa-11,14,17-trithia-31-azatetracyclo[25.3.1.04,9.019,24]hentriaconta-1(31),4,6,8,19,21,23,27,29-nonaene
• CAS: 1594135-71-3
• 化学式: C₂₅H₂₇NO₂S₃
• 分子量: 469.693
• InChiKey: LHXHNAIZCUHMAO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.2
• 重原子数：
  31
• 可旋转键数：
  0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  107
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  3,25-Dioxa-11,14,17-trithia-31-azatetracyclo[25.3.1.04,9.019,24]hentriaconta-1(31),4,6,8,19,21,23,27,29-nonaene 、 mercury dibromide 以 二氯甲烷 、 乙腈 为溶剂， 以88%的产率得到3,25-dioxa-11,14,17-trithia-31-azatetracyclo[25.3.1.04,9.019,24]hentriaconta-1(31),4,6,8,19,21,23,27,29-nonaene;mercury(2+);dibromide
  参考文献：
  名称：

  Cooperative Effect of Anion and Mole Ratio on the Coordination Modes of an NO₂S₃-Donor Macrocycle

  摘要：

  Synthesis of an NO2S3-macrocycle (L) incorporating a pyridine subunit and its anion and/or mole ratio-dependent coordination modes in the formations of mercury(II) complexes is reported. When the mercury(II) salts with different anions (ClO4- or Br-) were reacted with L, the Hg(ClO4)(2) afforded a typical endocyclic complex [HgL](ClO4)(2) (1). Meanwhile, the HgBr2 gave an exocyclic complex [HgLBr2] (2) in which the metal ion exists outside the macrocyclic cavity. The observed anion effect on the coordination modes can be explained by the anion coordination ability toward the metal cation. In the mole ratio variation experiments, notably, the use of 1.5 equiv or above of HgBr2 in the same reaction condition gave a unique endo/exocyclic dumbbell-type complex 3, [Hg4L2Br6][Hg2Br6]. However, the formation of the endocyclic Hg(ClO4)(2) complex 1 shows no mole ratio dependency. To monitor the observed mole ratio-dependent exocoordination products as well as their reactivities and reversibility, systematic powder X-ray diffraction (PXRD) analysis was also applied. From single crystal X-ray and PXRD analyses, it was found that endocyclic complex 1 is not reactive, but complexes 2 and 3 are reactive and show the reversibility between them in the presence of the corresponding reactants.

  DOI：

  10.1021/ic500594f
• 作为产物：
  描述：

  2,6-bis[2-(hydroxymethylphenoxy)methyl]pyridine 在 氯化亚砜 、 caesium carbonate 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 50.0h， 生成 3,25-Dioxa-11,14,17-trithia-31-azatetracyclo[25.3.1.04,9.019,24]hentriaconta-1(31),4,6,8,19,21,23,27,29-nonaene
  参考文献：
  名称：

  Cooperative Effect of Anion and Mole Ratio on the Coordination Modes of an NO₂S₃-Donor Macrocycle

  摘要：

  Synthesis of an NO2S3-macrocycle (L) incorporating a pyridine subunit and its anion and/or mole ratio-dependent coordination modes in the formations of mercury(II) complexes is reported. When the mercury(II) salts with different anions (ClO4- or Br-) were reacted with L, the Hg(ClO4)(2) afforded a typical endocyclic complex [HgL](ClO4)(2) (1). Meanwhile, the HgBr2 gave an exocyclic complex [HgLBr2] (2) in which the metal ion exists outside the macrocyclic cavity. The observed anion effect on the coordination modes can be explained by the anion coordination ability toward the metal cation. In the mole ratio variation experiments, notably, the use of 1.5 equiv or above of HgBr2 in the same reaction condition gave a unique endo/exocyclic dumbbell-type complex 3, [Hg4L2Br6][Hg2Br6]. However, the formation of the endocyclic Hg(ClO4)(2) complex 1 shows no mole ratio dependency. To monitor the observed mole ratio-dependent exocoordination products as well as their reactivities and reversibility, systematic powder X-ray diffraction (PXRD) analysis was also applied. From single crystal X-ray and PXRD analyses, it was found that endocyclic complex 1 is not reactive, but complexes 2 and 3 are reactive and show the reversibility between them in the presence of the corresponding reactants.

  DOI：

  10.1021/ic500594f
• 作为试剂：
  描述：

  在 3,25-Dioxa-11,14,17-trithia-31-azatetracyclo[25.3.1.04,9.019,24]hentriaconta-1(31),4,6,8,19,21,23,27,29-nonaene 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 生成
  参考文献：
  名称：

  阴离子和摩尔比对NO 2 S 3-大环配位行为的影响：哑铃形大环碘化镉络合物的形成

  摘要：

  据报道，具有掺入吡啶亚基的NO 2 S 3-大环（L）的镉（II）配合物的阴离子和摩尔比依赖性形成。当镉（II）盐（1-10当量）与不同的卤离子（BR -或I - ）与进行反应大号，CDBR 2得到的单体配合物，[CD（大号）BR] 2 [Cd的2溴6 ] ·CH 2 Cl 2（1），在整个摩尔比范围内具有三个分离的部分：两个1：1化学计量的复杂阳离子部分和一个Cd 2 Br 6簇状阴离子部分。通过过滤分离1后，除了从滤液中分离出簇以外，提供了具有相似组成的[Cd（L）Br] 2 [CdBr 4 ]·CH 2 Cl 2（2）。不同于CDBR 2络合，CDI 2得到的摩尔比取决于产品（3 - 5）。低于2.5当量的CdI 2，[Cd（L）I] 2 [CdI 4 ]·CH 2 Cl 2（3）和[Cd（L）I] 2[Cd 2 I 6 ]·0.5CH 2 Cl 2（4）具有不同的碘化镉（II）簇，

  DOI：

  10.1021/acs.inorgchem.6b00021

文献信息

• Endocyclic and Endo–Exocyclic Silver(I) Complexes of Thiaoxaaza Macrocycles: Crystallographic and NMR Studies
  作者：Yunji Kang、Hyeong-Hwan Lee、Huiyeong Ju、Eunji Lee、Seulgi Kim、Joon-Hwa Lee、In-Hyeok Park、Shim Sung Lee

  DOI：10.1071/ch16467

  日期：——

  comparative investigation of the coordination behaviour of a 19-membered NO2S2-macrocycle (L1) and a 20-membered NO2S3-macrocycle (L2) is reported. On silver(i) complexation, L1 yields a discrete endocyclic mononuclear complex, whereas L2 affords a one-dimensional coordination polymer in which the endo-coordinated macrocyclic complex units are linked by silver(i) ions outside the cavity via endo–exo-coordination

  报道了对19元NO 2 S 2-大环（L 1）和20元NO 2 S 3-大环（L 2）的配位行为的比较研究。在银（i）络合上，L 1产生离散的环内单核络合物，而L 2提供一维配位聚合物，其中内配位的大环络合物单元通过腔内外腔通过腔外的银（i）离子连接-协调。较大的环形腔以及L 2的柔性可能会导致较弱的环内络合，并促进环外协调。然而，在针对相应复杂系统的NMR滴定研究中，未观察到环外配位的证据。相反，L 1和L 2形成稳定的环内1：1硝酸银（i）硝酸盐络合物，对前一个配体具有更高的亲和力。