1,3,5-Tris(pyridin-4-ylethynyl)benzene

Base Information

• Chemical Name: 1,3,5-Tris(pyridin-4-ylethynyl)benzene
• CAS No.: 168289-78-9
• Molecular Formula: C27H15N3
• Molecular Weight: 381.436
• Hs Code.: 2933399990
• European Community (EC) Number: 807-294-7
• Nikkaji Number: J688.462H
• Mol file: 168289-78-9.mol

Synonyms:1,3,5-tris(pyridin-4-ylethynyl)benzene;168289-78-9;4-[2-[3,5-bis(2-pyridin-4-ylethynyl)phenyl]ethynyl]pyridine;4,4',4''-(Benzene-1,3,5-triyltri-2,1-ethynediyl)tripyridine;YSZC216;SCHEMBL13907329;MFCD25541760;Pyridine, 4,4',4''-(1,3,5-benzenetriyltri-2,1-ethynediyl)tris-;1,3,5-tris(4-pyridylethynyl)benzene;AKOS040759803;BS-45811;CS-0110384;F18356;4-[2-[3,5-bis[2-(4-pyridyl)ethynyl]phenyl]ethynyl]pyridine;4,4',4''-[(Benzene-1,3,5-triyl)triethyne-2,1-diyl]tripyridine

Chemical Property of 1,3,5-Tris(pyridin-4-ylethynyl)benzene

Chemical Property:

• Melting Point: 237 °C (decomp)
• Boiling Point: 661.8±55.0 °C(Predicted)
• PKA: 4.97±0.50(Predicted)
• PSA: 38.67000
• Density: 1.29±0.1 g/cm3(Predicted)
• LogP: 4.07100
• Storage Temp.: 2-8°C
• XLogP3: 4.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 381.126597491
• Heavy Atom Count: 30
• Complexity: 625

Purity/Quality:

98%, ^*data from raw suppliers

4,4',4''-(1,3,5-Benzenetriyltri-2,1-ethynediyl)tris-pyridine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CN=CC=C1C#CC2=CC(=CC(=C2)C#CC3=CC=NC=C3)C#CC4=CC=NC=C4

Technology Process of 1,3,5-Tris(pyridin-4-ylethynyl)benzene

There total 5 articles about 1,3,5-Tris(pyridin-4-ylethynyl)benzene which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 93.1%

1,3,5-Triethynylbenzene (7567-63-7) + 4-bromopyridine hydrochloride (19524-06-2) → 1,3,5-tris(4-pyridylethynyl)benzene (168289-78-9)

Guidance literature:

With copper(l) iodide; tetrakis(triphenylphosphine) palladium⁽⁰⁾; triethylamine; In tetrahydrofuran; at 20 - 50 ℃; Inert atmosphere;

DOI:10.1039/b715550f

Reference yield: 70.0%

4-bromopyridin (1120-87-2) + 1,3,5-Triethynylbenzene (7567-63-7) → 1,3,5-tris(4-pyridylethynyl)benzene (168289-78-9)

Guidance literature:

With copper(l) iodide; triethylamine; tetrakis(triphenylphosphine) palladium⁽⁰⁾; at 80 ℃; for 48h;

Reference yield: 53.0%

4-pyridylacetylene (2510-22-7) + 1,3,5-trisbromobenzene (626-39-1) → 1,3,5-tris(4-pyridylethynyl)benzene (168289-78-9)

Guidance literature:

tetrakis(triphenylphosphine) palladium⁽⁰⁾; In triethylamine; toluene; for 72h; Heating;

DOI:10.1039/b604591j

upstream raw materials:

4-bromopyridin

1,3,5-Triethynylbenzene

4-bromopyridine hydrochloride

4-pyridylacetylene