1207630-03-2

Basic information

• Product Name: 1,4-dimethyltribenzo[b,e,h][1,4,7]triazacyclonona-2,5,8-triene
• CAS NO: 1207630-03-2
• Molecular Weight: 301.391
• Mol File: 1207630-03-2.mol
• Article Data: 3

Chemical Properties

• CAS DataBase Reference: 1,4-dimethyltribenzo[b,e,h][1,4,7]triazacyclonona-2,5,8-triene(CAS DataBase Reference)
• NIST Chemistry Reference: 1,4-dimethyltribenzo[b,e,h][1,4,7]triazacyclonona-2,5,8-triene(1207630-03-2)
• EPA Substance Registry System: 1,4-dimethyltribenzo[b,e,h][1,4,7]triazacyclonona-2,5,8-triene(1207630-03-2)

Safety Data

• Hazardous Substances Data: 1207630-03-2(Hazardous Substances Data)

Upstream product

• 1207629-92-2 N₁-(2-aminophenyl)-N₂-(2-chlorophenyl)-N₁,N₂-dimethylbenzene-1,2-diamine 
• 615-41-8 2-iodochlorobenzene 
• 88-74-4 2-nitro-aniline 
• 1207629-91-1 N₁-(2-chlorophenyl)-N₁,N₂-dimethyl-N₂-(2-nitrophenyl)benzene-1,2-diamine 
• 1207629-89-7 N₁-(2-chlorophenyl)-N₁-methyl-N₂-(2-nitrophenyl)benzene-1,2-diamine 
• 1207629-88-6 N₁-(2-chlorophenyl)-N₁-methylbenzene-1,2-diamine 
• 1207629-87-5 2-chloro-N-methyl-N-(2-nitrophenyl)aniline 
• 74002-26-9 N-(2-chlorophenyl)-N-(2-nitrophenyl)amine 

Downstream Products

• 1207630-02-1 1,4,7-trimethyltribenzo[b,e,h][1,4,7]triazacyclonona-2,5,8-triene 

Relevant articles and documents

Iron(II) complexes of dimethyltriazacyclophane

Treatment of the ortho-triazacyclophane 1,4-dimethyltribenzo[b,e,h][1,4,7]triazacyclonona-2,5,8-triene [(C6H5)3(NH)(NCH3)2, L1] with Fe[N(SiMe3)2]2 yields the dimeric iron(II) complex bis(μ-1,4-dimethyltribenzo[b,e,h][1,4,7]triazacyclonona-2,5,8-trien-7-ido)bis[(μ-1,4-dimethyltribenzo[b,e,h][1,4,7]triazacyclonona-2,5,8-trien-7-ido)iron(II)], [Fe(C20H18N3)4] or Fe2(L1)4 (9). Dissolution of 9 in tetrahydrofuran (THF) results in solvation by two THF ligands and the formation of a simpler monoiron complex, namely bis(μ-1,4-dimethyltribenzo[b,e,h][1,4,7]triazacyclonona-2,5,8-trien-7-ido-κN7)bis(tetrahydrofuran-κO)iron(II), [Fe(C20H18N3)2(C4H8O)2] or (L1)2Fe(THF)2 (10). The reaction is reversible and 10 reverts in vacuo to diiron complex 9. In the structures of both 9 and 10, the monoanionic triazacyclophane ligand L1? is observed in only the less-symmetric saddle conformation. No bowl-shaped crown conformers are observed in the solid state, thus preventing chelating κ3-coordination to the metal as had been proposed earlier based on density functional theory (DFT) calculations. Instead, the L1? ligands are bound in either a η2-chelating fashion through the amide and one amine donor (for one of the four ligands of 9), or solely through their amide N atoms in an even simpler monodentate η1-coordination mode. Density functional calculations on dimer 9 revealed nearly full cationic charges on each Fe atom and no bonding interaction between the two metal centers, consistent with the relatively long Fe…Fe distance of 2.912 (1) ? observed in the solid state.

Synthesis of an ortho-triazacyclophane: N, N ′, N ″-trimethyltribenzo-1,4,7-triazacyclononatriene

N,N′,N″-Trimethyltribenzo-1,4,7-triazacyclononatriene has been synthesized via sequential palladium-catalyzed Buchwald-Hartwig N-arylation reactions affording the 9-membered triaza o-cyclophane in 35% overall yield. An X-ray crystal structure shows the ne