5-Ethyl-6-phenyl-3,8-bis(thiocyanato)phenanthridin-5-ium iodide

Base Information

• Chemical Name: 5-Ethyl-6-phenyl-3,8-bis(thiocyanato)phenanthridin-5-ium iodide
• CAS No.: 138037-48-6
• Molecular Formula: C23H16N3S2.I
• Molecular Weight: 525.437
• DSSTox Substance ID: DTXSID60569562
• Mol file: 138037-48-6.mol

Synonyms:138037-48-6;DTXSID60569562;5-Ethyl-6-phenyl-3,8-bis(thiocyanato)phenanthridin-5-ium iodide

Chemical Property of 5-Ethyl-6-phenyl-3,8-bis(thiocyanato)phenanthridin-5-ium iodide

Chemical Property:

• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 524.98304
• Heavy Atom Count: 29
• Complexity: 628

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C4)SC#N)SC#N.[I-]

Technology Process of 5-Ethyl-6-phenyl-3,8-bis(thiocyanato)phenanthridin-5-ium iodide

There total 2 articles about 5-Ethyl-6-phenyl-3,8-bis(thiocyanato)phenanthridin-5-ium iodide 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: 76.0%

potassium thioacyanate (333-20-0) + C21H16N5(3+)*3Cl(1-) (65282-34-0) → 3,8-dithiocyanato-5-ethyl-6-phenylanthridinium iodide (138037-48-6)

Guidance literature:

DOI:10.1016/S0040-4039(00)93416-6

Reference yield:

ethidium Bromide (1239-45-8) → 3,8-dithiocyanato-5-ethyl-6-phenylanthridinium iodide (138037-48-6)

Guidance literature:

Multi-step reaction with 2 steps

1: NaNO₂, HCl / 0 °C

2: 76 percent

With hydrogenchloride; sodium nitrite;

DOI:10.1016/S0040-4039(00)93416-6

Reference yield: 63.0%

3,8-dithiocyanato-5-ethyl-6-phenylanthridinium iodide (138037-48-6) → 5-Ethyl-8-mercapto-6-phenyl-5H-phenanthridine-3-thione (138073-21-9)

Guidance literature:

With sodium sulfide; In water; acetone;

DOI:10.1016/S0040-4039(00)93416-6

upstream raw materials:

potassium thioacyanate

C₂₁H₁₆N₅⁽³⁺⁾*3Cl^(1-)

ethidium Bromide

Downstream raw materials:

5-Ethyl-8-mercapto-6-phenyl-5H-phenanthridine-3-thione

5-Ethyl-3,8-bis-methylsulfanyl-6-phenyl-phenanthridinium; iodide