1-[3-tert-butyl-5-[4-(1H-pyrrol-2-yl)triazol-1-yl]phenyl]-4-(1H-pyrrol-2-yl)triazole | 1252020-47-5

• 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-[3-tert-butyl-5-[4-(1H-pyrrol-2-yl)triazol-1-yl]phenyl]-4-(1H-pyrrol-2-yl)triazole
• CAS: 1252020-47-5
• 化学式: C₂₂H₂₂N₈
• 分子量: 398.47
• InChiKey: OUBNIUJHRGNYAJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  30
• 可旋转键数：
  5
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  93
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  1-[3-tert-butyl-5-[4-(1H-pyrrol-2-yl)triazol-1-yl]phenyl]-4-(1H-pyrrol-2-yl)triazole 、 丙酮 在 三氟乙酸 、 sodium hydroxide 作用下， 反应 3.0h， 以10%的产率得到21,43-Ditert-butyl-10,10,32,32-tetramethyl-2,3,4,16,17,18,24,25,26,38,39,40,47,48,52,53-hexadecazaundecacyclo[39.3.1.12,5.16,9.111,14.115,18.119,23.124,27.128,31.133,36.137,40]tetrapentaconta-1(45),3,5(54),6,8,11,13,15(51),16,19(50),20,22,25,27(49),28,30,33,35,37(46),38,41,43-docosaene
  参考文献：
  名称：

  A Pyrrolyl-Based Triazolophane: A Macrocyclic Receptor With CH and NH Donor Groups That Exhibits a Preference for Pyrophosphate Anions

  摘要：

  A pyrrolyl-based triazolophane, incorporating CH and NH donor groups, acts as a receptor for the pyrophosphate anion in chloroform solution. It shows selectivity for this trianion, followed by HSO4- > H2PO4- > Cl- > Br- (all as the corresponding tetrabutylammonium salts), with NH-anion interactions being more important than CH-anion interactions. In the solid state, the receptor binds the pyrophosphate anion in a clip-like slot via NH and CH hydrogen bonds.

  DOI：

  10.1021/ja107098r
• 作为产物：
  描述：

  在 sodium t-butanolate 作用下， 以 四氢呋喃 为溶剂， 以188 mg的产率得到1-[3-tert-butyl-5-[4-(1H-pyrrol-2-yl)triazol-1-yl]phenyl]-4-(1H-pyrrol-2-yl)triazole
  参考文献：
  名称：

  A Pyrrolyl-Based Triazolophane: A Macrocyclic Receptor With CH and NH Donor Groups That Exhibits a Preference for Pyrophosphate Anions

  摘要：

  A pyrrolyl-based triazolophane, incorporating CH and NH donor groups, acts as a receptor for the pyrophosphate anion in chloroform solution. It shows selectivity for this trianion, followed by HSO4- > H2PO4- > Cl- > Br- (all as the corresponding tetrabutylammonium salts), with NH-anion interactions being more important than CH-anion interactions. In the solid state, the receptor binds the pyrophosphate anion in a clip-like slot via NH and CH hydrogen bonds.

  DOI：

  10.1021/ja107098r

文献信息

• Structurally Characterized Cationic Silver(I) and Ruthenium(II) Carbene Complexes of 1,2,3-Triazol-5-ylidenes
  作者：Jiajia Cai、Xiaoping Yang、Kuppuswamy Arumugam、Christopher W. Bielawski、Jonathan L. Sessler

  DOI：10.1021/om200670f

  日期：2011.9.26

  function as an effective precursor for the synthesis of the first structurally characterized cationic silver(I) and ruthenium(II)carbene complexes of overall 1:2 ligand-to-metal stoichiometry. The Ag(I) complex crystallized in the form of an eight silver atom-containing cluster, whereas the Ru(II) complex proved to be a discrete species and was found to be capable of initiating the ring-opening metathesis

  发现一种新型的1,3,4-取代的1,2,3-三唑鎓盐可作为有效的前体，用于合成第一个结构特征为整体1：2的阳离子银（I）和钌（II）卡宾配合物配体对金属的化学计量。Ag（I）络合物以八个含银原子簇的形式结晶，而Ru（II）络合物被证明是一个离散的物种，并且发现能够在活化时引发降冰片烯的开环易位聚合（三甲基甲硅烷基）重氮甲烷。
• A Pyrrolyl-Based Triazolophane: A Macrocyclic Receptor With CH and NH Donor Groups That Exhibits a Preference for Pyrophosphate Anions
  作者：Jonathan L. Sessler、Jiajia Cai、Han-Yuan Gong、Xiaoping Yang、Jonathan F. Arambula、Benjamin P. Hay

  DOI：10.1021/ja107098r

  日期：2010.10.13

  A pyrrolyl-based triazolophane, incorporating CH and NH donor groups, acts as a receptor for the pyrophosphate anion in chloroform solution. It shows selectivity for this trianion, followed by HSO4- > H2PO4- > Cl- > Br- (all as the corresponding tetrabutylammonium salts), with NH-anion interactions being more important than CH-anion interactions. In the solid state, the receptor binds the pyrophosphate anion in a clip-like slot via NH and CH hydrogen bonds.