9,10,19,20,29,30-Hexakis(4-tert-butylphenyl)-32,34,36-trithia-2,4,5,7,12,14,15,17,22,24,25,27,31,33,35-pentadecazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1,3,5,7,9,11(35),12,15,17,19,21(33),22,26,28(31),29-pentadecaene | 356060-02-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: 9,10,19,20,29,30-Hexakis(4-tert-butylphenyl)-32,34,36-trithia-2,4,5,7,12,14,15,17,22,24,25,27,31,33,35-pentadecazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1,3,5,7,9,11(35),12,15,17,19,21(33),22,26,28(31),29-pentadecaene
• 英文别名: 9,10,19,20,29,30-hexakis(4-tert-butylphenyl)-32,34,36-trithia-2,4,5,7,12,14,15,17,22,24,25,27,31,33,35-pentadecazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1,3,5,7,9,11(35),12,15,17,19,21(33),22,26,28(31),29-pentadecaene
• CAS: 356060-02-1
• 化学式: C₇₈H₈₁N₁₅S₃
• 分子量: 1324.8
• InChiKey: MEQFQUFDLWIPPW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  19.9
• 重原子数：
  96
• 可旋转键数：
  12
• 环数：
  13.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  264
• 氢给体数：
  3
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  9,10,19,20,29,30-Hexakis(4-tert-butylphenyl)-32,34,36-trithia-2,4,5,7,12,14,15,17,22,24,25,27,31,33,35-pentadecazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1,3,5,7,9,11(35),12,15,17,19,21(33),22,26,28(31),29-pentadecaene 、 copper(II) acetate monohydrate 以 水 、 N,N-二甲基甲酰胺 为溶剂， 生成
  参考文献：
  名称：

  The kinetics of complex formation in the trithiadiazoletri[3,4-di(4-tert-butylphenyl)-pyrrole] macrocycle-copper(II) acetate-DMFA-H2O system

  摘要：

  The paper presents the results of a study of the kinetics of coordination of a macroheterocyclic compound with an increased coordination cavity of the (3 + 3) McH(3) composition consisting of sequentially alternating 1,3,4-thiadiazole and 3,4-bis(4-tert-butylphenyl)pyrrole fragments to dehydrated Cu(OAc)(2) in dimethylformamide with and without H2O admixtures. The reaction could be controlled spectrophotometrically over the salt and ligand concentration ranges (0.175-0.55) x 10(-4) and (0.16-0.64) x 10(-5) mol/l, respectively, at temperatures of 288-303 K. A kinetic equation of an unusual form with a negative order with respect to the salt was for the first time obtained experimentally for a macrocyclic ligand by the method of excess concentrations. The kinetics of the complex formation reaction was given a theoretical interpretation. Quantitative characteristics were obtained, and the role played by water in the kinetics of complex formation was studied. These data were of importance for practical applications, for the development of optimum conditions increasing the yield of complexes when they were synthesized in complex formation reactions.

  DOI：

  10.1134/s0036024409100112
• 作为产物：
  描述：

  2,5-二氨基-1,3,4-噻二唑 、 3,4-bis(4-tert-butylphenyl)pyrroline-2,5-diimine 以 乙二醇乙醚 为溶剂， 反应 26.0h， 生成 9,10,19,20,29,30-Hexakis(4-tert-butylphenyl)-32,34,36-trithia-2,4,5,7,12,14,15,17,22,24,25,27,31,33,35-pentadecazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1,3,5,7,9,11(35),12,15,17,19,21(33),22,26,28(31),29-pentadecaene
  参考文献：
  名称：

  Lomova; Suslova; Danilova, Russian Journal of Physical Chemistry, 2005, vol. 79, # 2, p. 201 - 206

  摘要：

  DOI：

文献信息

• Triangular Expanded Hemiporphyrazines: Electronic Structures and Nanoscale Characterization of Their Adlayers on Au(111)
  作者：Ana C C Bacilla、Yusuke Okada、Soichiro Yoshimoto、Mikhail K Islyaikin、Oskar I Koifman、Nagao Kobayashi

  DOI：10.1246/bcsj.20200188

  日期：2021.1.15

  Electronic structures and direct observation of adlayers on Au(111) of triangular expanded hemiporphyrazines that can be classified into azaporphyrinoids and which can trap three transition metal ions are reported. The electronic structure was examined by electronic absorption and magnetic circular dichroism (MCD) spectroscopies and interpreted in conjunction with molecular orbital (MO) calculations. Both metal-free and metallated compounds were 30 π-electron systems with n = 7 in 4n + 2 aromaticity. In addition, calculations of the anisotropy of the induced current density (ACID) and nucleus-independent chemical shift (NICS) were performed. The inner core region of the metal-free compound was weakly anti-aromatic or nonaromatic, but after metal insertion, this region increased aromatic character. The direct observation of adlayers of one of their cobalt and nickel complexes on Au(111) by scanning tunneling microscopy (STM) revealed that these three ions are arranged specifically in the shape of a triangle.

  摘要 报告了可归类为偶氮卟啉类并能捕获三种过渡金属离子的三角形膨胀半卟啉在 Au(111) 上的电子结构和直接观察到的吸附层。通过电子吸收和磁性圆二色性（MCD）光谱对其电子结构进行了研究，并结合分子轨道（MO）计算对其进行了解释。无金属和金属化化合物都是 4n + 2 芳香族中 n = 7 的 30 π 电子系统。此外，还对诱导电流密度（ACID）的各向异性和核无关化学位移（NICS）进行了计算。无金属化合物的内核区域具有微弱的反芳香或非芳香性，但插入金属后，该区域的芳香性增强。通过扫描隧道显微镜（STM）对其中一种钴和镍配合物在金（111）上的叠层进行直接观察，发现这三种离子呈特殊的三角形排列。
• Thiadiazole-Derived Expanded Heteroazaporphyrinoids
  作者：Mikhail K. Islyaikin、Elena A. Danilova、Larisa D. Yagodarova、M. Salomé Rodríguez-Morgade、Tomás Torres

  DOI：10.1021/ol015924l

  日期：2001.7.1

  [GRAPHICS]Heteroannulenes 1 and 3 containing three subunits of isoindole or pyrrole, respectively, three 1,3,4-thiadiazole moieties, and six aza-bridges have been synthesized by reaction of the corresponding diiminoisoindoline or diiminopyrroline with 2,5-diamino-1,3,4-thiadiazole. These conjugated nonaromatic 30 pi -electron macrocycles coordinate three metal ions within their central cavity and constitute one of the rare examples of expanded heteroazaporphyrinoids.
• Thiadiazoloporphyrinoids. Coordination of hexa(4-tert-butylphenyl)-substituted trithiadiazoltripyrrol macrocycle with Ni(II) in DMF
  作者：T. N. Lomova、E. G. Mozhzhukhina、E. A. Danilova、M. K. Islyaikin

  DOI：10.1134/s107032840611011x

  日期：2006.11

  The rate constants, partial orders in the reagent concentrations and activation parameters of interaction of macroheterocyclic compound based on consecutively alternating fragments of thiazole and 3,4-bis(4-tert-butylphenyl)pyrole (3+3) with dehydrated Ni(OAc)(2) in dry DNF depending on the reagent concentrations and temperature were determined. Within a narrow range of the salt concentrations ((1.58-1.87) x 10(-4) mol/l), the third-order equation of the reaction rate was obtained i.e., the first order in a macrocyclic ligand and the second order in a salt, which was interpreted in terms of the mechanism of a stepwise coordination with three [Ni(OAc)](+) ions that is reversible only at the second step. Because of the low solubility of McH(3), the monomerdimer equilibrium also becomes kinetically significant. The constant of McH(3) dimerization in DMF at 298 K equal to 1.6 x 10(5) mol(-1) was determined by spectrophotometric titration.
• The kinetics of complex formation in the trithiadiazoletri[3,4-di(4-tert-butylphenyl)-pyrrole] macrocycle-copper(II) acetate-DMFA-H2O system
  作者：T. N. Lomova、E. G. Mozhzhukhina、E. A. Danilova、M. K. Islyaikin

  DOI：10.1134/s0036024409100112

  日期：2009.1

  The paper presents the results of a study of the kinetics of coordination of a macroheterocyclic compound with an increased coordination cavity of the (3 + 3) McH(3) composition consisting of sequentially alternating 1,3,4-thiadiazole and 3,4-bis(4-tert-butylphenyl)pyrrole fragments to dehydrated Cu(OAc)(2) in dimethylformamide with and without H2O admixtures. The reaction could be controlled spectrophotometrically over the salt and ligand concentration ranges (0.175-0.55) x 10(-4) and (0.16-0.64) x 10(-5) mol/l, respectively, at temperatures of 288-303 K. A kinetic equation of an unusual form with a negative order with respect to the salt was for the first time obtained experimentally for a macrocyclic ligand by the method of excess concentrations. The kinetics of the complex formation reaction was given a theoretical interpretation. Quantitative characteristics were obtained, and the role played by water in the kinetics of complex formation was studied. These data were of importance for practical applications, for the development of optimum conditions increasing the yield of complexes when they were synthesized in complex formation reactions.
• Lomova; Suslova; Danilova, Russian Journal of Physical Chemistry, 2005, vol. 79, # 2, p. 201 - 206
  作者：Lomova、Suslova、Danilova、Islyaikin

  DOI：——

  日期：——