1,4,8,11-Tetraazacyclotetradecane, 1,1'-[1,4-phenylenebis(Methylene)]bis[4,8,11-tris[(4-Methylphenyl)sulfon yl]-

Base Information

• Chemical Name: 1,4,8,11-Tetraazacyclotetradecane, 1,1'-[1,4-phenylenebis(Methylene)]bis[4,8,11-tris[(4-Methylphenyl)sulfon yl]-
• CAS No.: 110078-47-2
• Molecular Formula: C70H90N8O12S6
• Molecular Weight: 1428
• DSSTox Substance ID: DTXSID101108810
• Nikkaji Number: J746.824E
• Mol file: 110078-47-2.mol

Synonyms:110078-47-2;1,4,8,11-Tetraazacyclotetradecane, 1,1'-[1,4-phenylenebis(Methylene)]bis[4,8,11-tris[(4-Methylphenyl)sulfon yl]-;1,4,8-tris-(4-methylphenyl)sulfonyl-11-[[4-[[4,8,11-tris-(4-methylphenyl)sulfonyl-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane;1,1'-[1,4-Phenylenebis(methylene)]bis[4,8,11-tris[(4-methylphenyl)sulfonyl]-1,4,8,11-tetraazacyclotetradecane;SCHEMBL5680202;DSYDEHAVVVQGIK-UHFFFAOYSA-N;DTXSID101108810;1,1'-(p-Phenylenebismethylene)bis(4,8,11-tritosyl-1,4,8,11-tetraazacyclotetradecane)

Chemical Property of 1,4,8,11-Tetraazacyclotetradecane, 1,1'-[1,4-phenylenebis(Methylene)]bis[4,8,11-tris[(4-Methylphenyl)sulfon yl]-

Chemical Property:

• PSA: 0.00000
• Density: 1.282±0.06 g/cm3 (20 oC 760 Torr)
• LogP: 0.00000
• XLogP3: 9.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 20
• Rotatable Bond Count: 16
• Exact Mass: 1426.50024738
• Heavy Atom Count: 96
• Complexity: 2840

Purity/Quality:

98%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CCN(CCCN(CC2)S(=O)(=O)C3=CC=C(C=C3)C)S(=O)(=O)C4=CC=C(C=C4)C)CC5=CC=C(C=C5)CN6CCCN(CCN(CCCN(CC6)S(=O)(=O)C7=CC=C(C=C7)C)S(=O)(=O)C8=CC=C(C=C8)C)S(=O)(=O)C9=CC=C(C=C9)C

Technology Process of 1,4,8,11-Tetraazacyclotetradecane, 1,1'-[1,4-phenylenebis(Methylene)]bis[4,8,11-tris[(4-Methylphenyl)sulfon yl]-

There total 3 articles about 1,4,8,11-Tetraazacyclotetradecane, 1,1'-[1,4-phenylenebis(Methylene)]bis[4,8,11-tris[(4-Methylphenyl)sulfon yl]- 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: 67.0%

1,4-bis(bromomethyl)benzene (623-24-5) + tris-(p-toluenesulfonyl)-1,4,8,11-tetraazacyclotetradecane (104395-69-9) → 1,1'-<1,4-phenylenebis(methylene)>bis<4,8,11-tris(p-tolylsulfonyl)-1,4,8,11-tetraazacyclotetradecane> (110078-47-2)

Guidance literature:

With potassium carbonate; In acetonitrile; for 18h; Heating;

DOI:10.1021/jm00002a019

Reference yield: 35.0%

1,2-bis-tosyloxyethane (6315-52-2) + C66H86N8O12S6 → 1,1'-<1,4-phenylenebis(methylene)>bis<4,8,11-tris(p-tolylsulfonyl)-1,4,8,11-tetraazacyclotetradecane> (110078-47-2)

Guidance literature:

With caesium carbonate; In N,N-dimethyl-formamide; at 110 ℃; for 4h;

DOI:10.1016/0040-4039(96)01097-0

Reference yield:

p-toluenesulfonyl chloride (98-59-9) → 1,1'-<1,4-phenylenebis(methylene)>bis<4,8,11-tris(p-tolylsulfonyl)-1,4,8,11-tetraazacyclotetradecane> (110078-47-2)

Guidance literature:

Multi-step reaction with 2 steps

2: 35 percent / Cs₂CO₃ / dimethylformamide / 4 h / 110 °C

With caesium carbonate; In N,N-dimethyl-formamide;

DOI:10.1016/0040-4039(96)01097-0

upstream raw materials:

1,4-bis(bromomethyl)benzene

tris-(p-toluenesulfonyl)-1,4,8,11-tetraazacyclotetradecane

1,2-bis-tosyloxyethane

p-toluenesulfonyl chloride