4,6,10,12,16,18,22,24-octahydroxy-5,7,12,23-tetrakisdimethylaminomethyl-2,8,14,20-tetra[p-tolyl]pentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaene | 1350839-45-0

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二芳基庚烷
• 英文名称: 4,6,10,12,16,18,22,24-octahydroxy-5,7,12,23-tetrakisdimethylaminomethyl-2,8,14,20-tetra[p-tolyl]pentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaene
• CAS: 1350839-45-0
• 化学式: C₆₈H₇₆N₄O₈
• 分子量: 1077.37
• InChiKey: ZQQYKUSABSMAOE-PFLBOCSKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  11.85
• 重原子数：
  80.0
• 可旋转键数：
  12.0
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  174.8
• 氢给体数：
  8.0
• 氢受体数：
  12.0

反应信息

• 作为反应物：
  描述：

  氯化铑(三水) 、 4,6,10,12,16,18,22,24-octahydroxy-5,7,12,23-tetrakisdimethylaminomethyl-2,8,14,20-tetra[p-tolyl]pentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaene 在 氧化亚氮 作用下， 以 乙醇 为溶剂， 反应 3.0h， 以53%的产率得到octachlorotetranitrosyl{[4,6,10,12,16,18,22,24-octahydroxy-5,7,17,23-tetrakis(dimethylaminomethyl)-2,8,14,20-tetra-(4-methylphenyl)pentacyclo[19.3.1.1^3,7 .1^9,13.1^15,19]octacosa-1(25),3,5,7(28),9,11,-13(27),15,17,19(26),21,23-dodecaen]}tetrarhodium
  参考文献：
  名称：

  Complexes of rhodium(III) with N-functionalized calix[4]resorcinolol

  摘要：

  Singularities of the rhodium trichloride reaction with calix[4]resorcinol functionalized with CH2N center dot (CH3)(2) groups in ethanol on the upper rim of the molecule, and also of calix[4]resorcinol with ethanol solution of rhodium trichloride saturated with nitrogen monoxide were studied. Neutral complex compounds separated in the solid form were characterized by IR spectroscopy, Raman spectroscopy, H-1 NMR, ESR, X-ray electron spectroscopy, electronic spectroscopy, and conductometry. Quantum-chemical calculations were performed on the basis of the density functional method in order to determine the geometric structure and energy characteristics of the complex compound and the zwitter-ion form of the ligand.

  DOI：

  10.1134/s1070363212080014

文献信息

• Interaction of rhodium trichloride with N-functionalized calix[4]resorcinol in acetone
  作者：E. V. Guseva、V. I. Morozov、E. L. Gavrilova、N. I. Shatalova、E. I. Grishin

  DOI：10.1134/s107036321110001x

  日期：2011.10

  A supramolecular neutral complex was isolated in the solid state in the reaction of calix[4]-resorcinol having nitrogen-containing substituents [CH2N(CH3)(2)] on the upper rim of the molecule with RhCl3 center dot 3H(2)O in acetone. The complex, in addition to the calixarene structure and the rhodium-containing fragment, includes the dioxygen molecules bound to the rhodium ion [Rh+3(O (2) (-) )]. The compound was characterized by IR, Raman, H-1 NMR, ESR and electron spectroscopy, and by conductivity. The composition was confirmed by elemental analysis, XRD study and derivatography. The electronic structure of the complex was revealed by analysis of electron spin resonance spectrum and electron absorption spectrum.