1-(3,5-pyrimidyl)-3-5-bis[3-(methoxyisopropyl)-5-pyridyl]benzene | 627508-76-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: 1-(3,5-pyrimidyl)-3-5-bis[3-(methoxyisopropyl)-5-pyridyl]benzene
• 英文别名: 5-{3,5-Bis[5-(2-methoxypropan-2-yl)pyridin-3-yl]phenyl}pyrimidine；5-[3,5-bis[5-(2-methoxypropan-2-yl)pyridin-3-yl]phenyl]pyrimidine
• CAS: 627508-76-3
• 化学式: C₂₈H₃₀N₄O₂
• 分子量: 454.572
• InChiKey: CTZDMXAKQMAQMD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  34
• 可旋转键数：
  7
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  70
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  3,5-dibromo-1-(3,5-pyrimidyl)benzene 、 3-(methoxyisopropyl)pyridyl-5-boronic acid pinacol O,O-ester 在 bis-triphenylphosphine-palladium(II) chloride 、 potassium phosphate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 72.0h， 以45%的产率得到1-(3,5-pyrimidyl)-3-5-bis[3-(methoxyisopropyl)-5-pyridyl]benzene
  参考文献：
  名称：

  Side chain-directed assembly of triangular molecular panels into a tetrahedron vs. open coneElectronic supplementary information (ESI) available: physical properties of open cone 4 with mesitylene and CBr4. See http://www.rsc.org/suppdata/cc/b3/b305129c/

  摘要：

  尽管结构相似，但三角形四齿配体2b和2c在与(en)Pd(NO3)2络合时，由于配体角或边缘上的侧链空间限制，分别经历了不同的组装途径，形成了M8L4四面体结构（3）和开放锥形结构（4）。

  DOI：

  10.1039/b305129c

文献信息

• METHOD FOR IDENTIFYING MOLECULAR STRUCTURE
  申请人：THE UNIVERSITY OF TOKYO

  公开号：US20200096461A1

  公开（公告）日：2020-03-26

  The present invention provides a novel method for identifying a molecular structure by single crystal X-ray analysis. A single crystal that gives an X-ray diffraction spectrum sufficient for determining the structure of the molecule can be efficiently obtained by including a test molecule in a metal complex and then crystallizing the test-molecule-including metal complex. By analyzing this single crystal by X-ray analysis, it is possible to determine the structure of the test molecule without obtaining a single crystal of the test molecule. With the method according to the present invention, the structure of a test molecule in a trace amount of sample can also be determined.
• Side chain-directed assembly of triangular molecular panels into a tetrahedron vs. open coneElectronic supplementary information (ESI) available: physical properties of open cone 4 with mesitylene and CBr4. See http://www.rsc.org/suppdata/cc/b3/b305129c/
  作者：Michito Yoshizawa、Muneki Nagao、Kazuhiko Umemoto、Kumar Biradha、Makoto Fujita、Shigeru Sakamoto、Kentaro Yamaguchi

  DOI：10.1039/b305129c

  日期：——

  Despite their structural similarity, triangular tetradentate ligands 2b and 2c experience different assembly pathways on complexation with (en)Pd(NO3)2 to give M8L4 tetrahedral (3) and open cone (4) structures, respectively, due to steric restriction by side chains at the corner or on the edge of the ligands.

  尽管结构相似，但三角形四齿配体2b和2c在与(en)Pd(NO3)2络合时，由于配体角或边缘上的侧链空间限制，分别经历了不同的组装途径，形成了M8L4四面体结构（3）和开放锥形结构（4）。