Hexakis(phenylethynyl)benzene

Base Information

• Chemical Name: Hexakis(phenylethynyl)benzene
• CAS No.: 110846-75-8
• Molecular Formula: C54H30
• Molecular Weight: 678.832
• DSSTox Substance ID: DTXSID40560956
• Nikkaji Number: J273.971B
• Wikidata: Q82444613
• Mol file: 110846-75-8.mol

Synonyms:hexakis(phenylethynyl)benzene;110846-75-8;1,2,3,4,5,6-hexakis(2-phenylethynyl)benzene;DTXSID40560956;1,1',1'',1''',1'''',1'''''-[Benzene-1,2,3,4,5,6-hexaylhexa(ethyne-2,1-diyl)]hexabenzene

Chemical Property of Hexakis(phenylethynyl)benzene

Chemical Property:

• PSA: 0.00000
• LogP: 10.08540
• XLogP3: 14
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 12
• Exact Mass: 678.234750957
• Heavy Atom Count: 54
• Complexity: 1280

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C#CC2=C(C(=C(C(=C2C#CC3=CC=CC=C3)C#CC4=CC=CC=C4)C#CC5=CC=CC=C5)C#CC6=CC=CC=C6)C#CC7=CC=CC=C7

Technology Process of Hexakis(phenylethynyl)benzene

There total 4 articles about Hexakis(phenylethynyl)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: 93.0%

hexachlorobenzene (118-74-1,67471-27-6) + phenylacetylene (536-74-3) → Hexakis(phenylethynyl)benzene (110846-75-8)

Guidance literature:

With dichloro bis(acetonitrile) palladium(II); copper(l) iodide; diisopropylamine; XPhos; In 1,4-dioxane; at 100 ℃; for 20h; Inert atmosphere; Sealed tube;

DOI:10.1021/ol2000183

Reference yield: 53.0%

hexaiodobenzene (608-74-2) + phenylacetylene (536-74-3) → Hexakis(phenylethynyl)benzene (110846-75-8)

Guidance literature:

With copper(l) iodide; triethylamine; bis-triphenylphosphine-palladium(II) chloride; In dimethyl sulfoxide; at 50 ℃; for 14h;

DOI:10.1021/jo00288a013

Reference yield: 41.0%

iodobenzene (591-50-4) + 1,2,3,4,5,6-hexaethynylbenzene (100516-61-8) → Hexakis(phenylethynyl)benzene (110846-75-8)

Guidance literature:

With copper(l) iodide; triethylamine; bis(triphenylphosphane)palladium(II); In 1,2-dimethoxyethane; at 60 ℃; for 68h;

DOI:10.1002/ejoc.200300644

upstream raw materials:

hexaiodobenzene

phenylacetylene

hexabromobenzene

iodobenzene