1-(di-tert-butylphosphino)-4-ethyl-3-phenyl-4H-1,2,4-triazol-1-ium trifluoromethanesulfonate | 1408232-11-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1-(di-tert-butylphosphino)-4-ethyl-3-phenyl-4H-1,2,4-triazol-1-ium trifluoromethanesulfonate
• CAS: 1408232-11-0
• 化学式: CF₃O₃S*C₁₈H₂₉N₃P
• 分子量: 467.493
• InChiKey: WLNUIODXCYDUSF-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  4.75
• 重原子数：
  30.0
• 可旋转键数：
  3.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.58
• 拓扑面积：
  78.9
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  1-(di-tert-butylphosphino)-4-ethyl-3-phenyl-4H-1,2,4-triazol-1-ium trifluoromethanesulfonate 在 sodium hexamethyldisilazane 作用下， 以 四氢呋喃 、 氘代苯 为溶剂， 反应 96.25h， 生成 3-(di-tert-butylphosphino)-4-ethyl-5-phenyl-4H-1,2,4-triazole
  参考文献：
  名称：

  Stable N-Phosphorylated 1,2,4-Triazol-5-ylidenes: Novel Ligands for Metal Complexes

  摘要：

  Synthetic routes to novel N-phosphorylated 1,2,4-triazolium salts have been developed. Treatment of the specified salts with strong base produces new stable N-phosphorylated 1,2,4-triazol-5-ylidenes, which add Se in two stages (first at the carbene carbon and then at phosphorus) and rearrange to C-phosphorylated triazoles with heating. The capacity of such N-phosphorylated triazol-5-ylidenes to act as bidentate ligands toward transition-metal centers has also been demonstrated; in particular, the formation of two dinuclear silver carbene complexes is described herein. The structures of one representative carbene and of one carbene complex were determined by an X-ray study.

  DOI：

  10.1021/om300872g
• 作为产物：
  描述：

  bromodi(tert-butyl)phosphane 、 三氟甲磺酸钠 、 4-ethyl-3-phenyl-4H-1,2,4-triazole 以 四氢呋喃 为溶剂， 反应 96.0h， 以63%的产率得到1-(di-tert-butylphosphino)-4-ethyl-3-phenyl-4H-1,2,4-triazol-1-ium trifluoromethanesulfonate
  参考文献：
  名称：

  Stable N-Phosphorylated 1,2,4-Triazol-5-ylidenes: Novel Ligands for Metal Complexes

  摘要：

  Synthetic routes to novel N-phosphorylated 1,2,4-triazolium salts have been developed. Treatment of the specified salts with strong base produces new stable N-phosphorylated 1,2,4-triazol-5-ylidenes, which add Se in two stages (first at the carbene carbon and then at phosphorus) and rearrange to C-phosphorylated triazoles with heating. The capacity of such N-phosphorylated triazol-5-ylidenes to act as bidentate ligands toward transition-metal centers has also been demonstrated; in particular, the formation of two dinuclear silver carbene complexes is described herein. The structures of one representative carbene and of one carbene complex were determined by an X-ray study.

  DOI：

  10.1021/om300872g

文献信息

• Neutral dinuclear gold(I) complexes with N -phosphanyl, N -heterocyclic carbenes (NHCPs)
  作者：Anatoliy Marchenko、Georgyi Koidan、Anastasiya Hurieva、Yurii Vlasenko、Aleksandr Kostyuk、Anna Lenarda、Andrea Biffis、Cristina Tubaro、Marco Baron、Claudia Graiff、Fabrizio Nestola

  DOI：10.1016/j.jorganchem.2016.09.030

  日期：2017.2

  dinuclear gold(I) complexes having general formula [Au2Cl2(NHCP)] (NHCP = N-phosphanyl N-heterocyclic carbene) have been synthesized by two different synthetic procedures: i) transmetalation of the NHCP ligand from the corresponding dinuclear silver(I) complex; ii) deprotonation of the corresponding N-phosphanyl azolium/tetrahydropyrimidinium salt in the presence of the gold(I) precursor. Interestingly

  中性双核金（I）具有通式配合物[金2氯2（NHCP）]（NHCP = ñ -磷烷基ñ -杂环卡宾）由两个不同的合成方法已被合成：i）所述NHCP从相应的双核配体转移金属化银（I）络合物；ii）在金（I）前体的存在下，使相应的N-膦酰基偶氮/四氢嘧啶盐去质子化。有趣的是，尽管银络合物总是分子式为[Ag 2（NHCP）2 ]（OTf）2的双核双键化合物，但两种化学计量比[Au 2（NHCP）2 ]（OTf）2和[Au 2 Cl 2（NHCP）]可能与金接触。对于任一化学计量优选通过实验条件适当选择的NHCP的配体以及立体性质决定。另一方面，化学计量为[Cu 2 Cl 2（NHCP）]的铜（I）化合物的制备会导致产物混合物，并且到目前为止还没有导致纯中性化合物。银（I）和金（I）配合物均已进行结构表征。
• Dinuclear gold(<scp>i</scp>) complexes with <i>N</i>-phosphanyl, N-heterocyclic carbene ligands: synthetic strategies, luminescence properties and anticancer activity
  作者：Gianmarco Trevisan、Valentina Vitali、Cristina Tubaro、Claudia Graiff、Anatoliy Marchenko、Georgyi Koidan、Anastasiia N. Hurieva、Aleksandr Kostyuk、Matteo Mauceri、Flavio Rizzolio、Gianluca Accorsi、Andrea Biffis

  DOI：10.1039/d1dt02444b

  日期：——

  A small library of dinuclear gold(I) complexes with the title ligands has been prepared, encompassing neutral, mono- and dicationic complexes. The luminescence properties of the complexes in the solid state have been evaluated, and it turns out that neutral and monocationic complexes not presenting a rigid metallamacrocyclic structure can exhibit rather strong emissions that extend towards the red region

  已经制备了带有标题配体的双核金 ( I ) 配合物的小型文库，包括中性、单和双阳离子配合物。已经评估了固态配合物的发光特性，结果表明，不呈现刚性金属大环结构的中性和单阳离子配合物可以表现出相当强的发射，向可见光谱的红色区域延伸。复合物的体外抗癌活性也已初步评估；细胞毒性似乎与复杂的亲脂性相关，而对癌细胞的选择性可以通过明智地选择配体而明显增强。