6,9,17,20,25,28-Hexaoxa-1,3,12,14-tetraazabicyclo[12.8.8]triacontane-2,13-dithione

Base Information

• Chemical Name: 6,9,17,20,25,28-Hexaoxa-1,3,12,14-tetraazabicyclo[12.8.8]triacontane-2,13-dithione
• CAS No.: 89863-11-6
• Molecular Formula: C₂₀H₃₈N₄O₆S₂
• Molecular Weight: 494.677
• DSSTox Substance ID: DTXSID60389505
• ChEMBL ID: CHEMBL2141220
• Mol file: 89863-11-6.mol

Synonyms:89863-11-6;6,9,17,20,25,28-Hexaoxa-1,3,12,14-tetraazabicyclo[12.8.8]triacontane-2,13-dithione;6,9,17,20,25,28-hexaoxa-1,3,12,14-tetrazabicyclo[12.8.8]triacontane-2,13-dithione;HMS2641N15;MLS000711601;CHEMBL2141220;DTXSID60389505;AKOS000678602;SMR000281368;AF-399/32020052;SR-01000391955;SR-01000391955-1;6,9,17,20,25,28-Hexaoxa-1,3,12,14-tetraaza-bicyclo[12.8.8]triacontane-2,13-dithi

Chemical Property of 6,9,17,20,25,28-Hexaoxa-1,3,12,14-tetraazabicyclo[12.8.8]triacontane-2,13-dithione

Chemical Property:

• PSA: 164.18000
• LogP: -0.96420
• XLogP3: -1.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 0
• Exact Mass: 494.22327729
• Heavy Atom Count: 32
• Complexity: 457

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1COCCOCCNC(=S)N2CCOCCOCCN(CCOCCOCC2)C(=S)N1

Technology Process of 6,9,17,20,25,28-Hexaoxa-1,3,12,14-tetraazabicyclo[12.8.8]triacontane-2,13-dithione

There total 3 articles about 6,9,17,20,25,28-Hexaoxa-1,3,12,14-tetraazabicyclo[12.8.8]triacontane-2,13-dithione 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: 43.0%

2,2'-(ethylenedioxy)bis(ethylisothiocyanate) (103144-37-2) + 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane (23978-55-4) → 1,3,12,14-tetraaza-6,9,17,20,25,28-hexaoxabicyclo<12.8.8>triacontane-2,13-dithione (89863-11-6)

Guidance literature:

In toluene; for 1h; Heating;

Reference yield: 20.0%

3,6-dioxa-1,8-diaminooctane (929-59-9,892154-56-2) + 1,4,10,13-Tetraoxa-7,16-diaza-cyclooctadecane-7,16-dicarbodithioic acid; compound with triethyl-amine → 1,3,12,14-tetraaza-6,9,17,20,25,28-hexaoxabicyclo<12.8.8>triacontane-2,13-dithione (89863-11-6)

Guidance literature:

In ethanol; for 20h; Heating;

DOI:10.1055/s-1984-30754

Reference yield:

1,4,10,13-tetraoxa-7,16-diazacyclooctadecane (23978-55-4) → 1,3,12,14-tetraaza-6,9,17,20,25,28-hexaoxabicyclo<12.8.8>triacontane-2,13-dithione (89863-11-6)

Guidance literature:

Multi-step reaction with 2 steps

1: 93 percent / benzene / 0.25 h / 50 °C

2: 20 percent / ethanol / 20 h / Heating

In ethanol; benzene;

DOI:10.1055/s-1984-30754

upstream raw materials:

3,6-dioxa-1,8-diaminooctane

2,2'-(ethylenedioxy)bis(ethylisothiocyanate)

1,4,10,13-tetraoxa-7,16-diazacyclooctadecane