Benzonitrile, 4-(di-1H-pyrrol-2-ylmethyl)-

Base Information

• Chemical Name: Benzonitrile, 4-(di-1H-pyrrol-2-ylmethyl)-
• CAS No.: 155796-90-0
• Molecular Formula: C16H13N3
• Molecular Weight: 247.299
• DSSTox Substance ID: DTXSID20453534
• Nikkaji Number: J1.151.494D
• Wikidata: Q82274689
• Mol file: 155796-90-0.mol

Synonyms:Benzonitrile, 4-(di-1H-pyrrol-2-ylmethyl)-;155796-90-0;4-[bis(1H-pyrrol-2-yl)methyl]benzonitrile;5-(4-cyanophenyl)dipyrromethane;4-[bis(1H-pyrrol-2-yl)-methyl]-benzonitrile;SCHEMBL10050495;DTXSID20453534;4-[Bis(2-pyrrolyl)methyl]benzonitrile;4-(Di-1H-pyrrol-2-ylmethyl)benzonitrile;4-[di(1H-pyrrol-2-yl)methyl]benzonitrile;J-009227

Chemical Property of Benzonitrile, 4-(di-1H-pyrrol-2-ylmethyl)-

Chemical Property:

• XLogP3: 2.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 247.110947427
• Heavy Atom Count: 19
• Complexity: 321

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CNC(=C1)C(C2=CC=C(C=C2)C#N)C3=CC=CN3

Technology Process of Benzonitrile, 4-(di-1H-pyrrol-2-ylmethyl)-

There total 2 articles about Benzonitrile, 4-(di-1H-pyrrol-2-ylmethyl)- 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: 80.0%

pyrrole (109-97-7,30604-81-0) + 4-cyanobenzaldehyde (105-07-7) → 4-(di-1H-pyrrol-2-ylmethyl)benzonitrile (155796-90-0)

Guidance literature:

With Amberlyst 15 ion exchange resin; at 80 ℃; Neat (no solvent);

DOI:10.1016/j.molcata.2011.07.007

Reference yield:

pyrrole (109-97-7,30604-81-0) + glyoxylonitrile (4471-47-0) → 4-(di-1H-pyrrol-2-ylmethyl)benzonitrile (155796-90-0)

Guidance literature:

trifluoroacetic acid; at 20 ℃; for 0.0833333 - 0.166667h;

Reference yield: 79.0%

acridine (260-94-6) + 4-(di-1H-pyrrol-2-ylmethyl)benzonitrile (155796-90-0) → 1,9-di(acridine-9-yl)-meso-(4-cyanophenyl)dipyrromethane

Guidance literature:

acridine; 4-(di-1H-pyrrol-2-ylmethyl)benzonitrile; With titanium(IV) oxide; acetic acid; In dichloromethane; for 0.0833333h; Sonication;

With oxygen; In dichloromethane; at 20 ℃; for 5h; Irradiation;

DOI:10.3390/molecules26185549

upstream raw materials:

pyrrole

4-cyanobenzaldehyde

glyoxylonitrile

Downstream raw materials:

5-(4-formylphenyl)dipyrromethane