3,11-Dithia-17,18-diazatricyclo[11.3.1.15,9]octadeca-1(17),5,7,9(18),13,15-hexaene

Base Information

• Chemical Name: 3,11-Dithia-17,18-diazatricyclo[11.3.1.15,9]octadeca-1(17),5,7,9(18),13,15-hexaene
• CAS No.: 25117-68-4
• Molecular Formula: C14H14 N2 S2
• Molecular Weight: 274.411
• DSSTox Substance ID: DTXSID40413771
• Nikkaji Number: J1.746.469H
• Wikidata: Q82222133
• Mol file: 25117-68-4.mol

Synonyms:3,11-Dithia-17,18-diazatricyclo[11.3.1.15,9]octadeca-1(17),5,7,9(18),13,15-hexaene;25117-68-4;DTXSID40413771

Chemical Property of 3,11-Dithia-17,18-diazatricyclo[11.3.1.15,9]octadeca-1(17),5,7,9(18),13,15-hexaene

Chemical Property:

• PSA: 76.38000
• LogP: 3.65680
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 274.05984080
• Heavy Atom Count: 18
• Complexity: 216

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C2=NC(=CC=C2)CSCC3=CC=CC(=N3)CS1

Technology Process of 3,11-Dithia-17,18-diazatricyclo[11.3.1.15,9]octadeca-1(17),5,7,9(18),13,15-hexaene

There total 3 articles about 3,11-Dithia-17,18-diazatricyclo[11.3.1.15,9]octadeca-1(17),5,7,9(18),13,15-hexaene 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:

C33H32N2PPdS2(1+) → (κ2-2,11-dithia[3.3](2,6)pyridinophane)PdMe2 (1438401-87-6) + palladium (7440-05-3) + triphenylphosphine (603-35-0) + 2,11-dithia[3.3](2,6)pyridinophane (25117-68-4)

Guidance literature:

With cobaltocene; at 20 ℃;

DOI:10.1021/acs.inorgchem.0c01938

Reference yield:

[(2,11-dithia[3.3](2,6)pyridinophane)PdIIMe]2(OTf)2 → (κ2-2,11-dithia[3.3](2,6)pyridinophane)PdMe2 (1438401-87-6) + palladium (7440-05-3) + 2,11-dithia[3.3](2,6)pyridinophane (25117-68-4)

Guidance literature:

With cobaltocene; at 20 ℃;

DOI:10.1021/acs.inorgchem.0c01938

Reference yield:

(κ2-2,11-dithia[3.3](2,6)pyridinophane)PdMe2 (1438401-87-6) + methyl iodide (74-88-4) → ethane (74-84-0) + (2,11-dithia[3.3](2,6)pyridinophane)PdMeI + 2,11-dithia[3.3](2,6)pyridinophane (25117-68-4)

Guidance literature:

In [⁽²⁾H₆]acetone; at 20 ℃; for 70h; Reagent/catalyst; Inert atmosphere; Schlenk technique; Glovebox;

DOI:10.1021/om400286j

upstream raw materials:

(κ²-2,11-dithia[3.3](2,6)pyridinophane)PdMe₂

methyl iodide

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