Tris DBA
Product Information
Molecular Formula
C51H42O3Pd2
Molecular Weight
915.73
Description
Tris DBA has been found to be a N-myristoyltransferase-1 (NMT-1) inhibitor and could be used as a cyclization catalyst.
Synonyms
Tris(dibenzylideneacetone)dipalladium; 1,4-Pentadien-3-one, 1,5-diphenyl-, palladium complex, (E,E)-; Palladium, tris[μ-[(1,2-η:4,5-η)-1,5-diphenyl-1,4-pentadien-3-one]]di-, (all-E)-; Tris[μ-[(1,2-η:4,5-η)-(1E,4E)-1,5-diphenyl-1,4-pentadien-3-one]]dipalladium; Pd2(DBA)3; Tris(dibenzylideneacetone)dipalladium; Tris(dibenzylideneacetonyl)bis-palladium; Tris[(1E,4E)-1,5-diphenyl-1,4-pentadien-3-one]dipalladium; Tris[dibenzylideneacetone]dipalladium (DBA palladium); tris[μ-[(1,2-η:4,5-η)-(1E,4E)-1,5-diphenyl-1,4-pentadien-3-one]]dipalladium [Pd2(dba)3]; Palladium, tris[μ-[(1,2-η:4,5-η)-(1E,4E)-1,5-diphenyl-1,4-pentadien-3-one]]di-
IUPAC Name
(1E,4E)-1,5-diphenylpenta-1,4-dien-3-onepalladium
SMILES
O=C1[CH]2=[CH](C=3C=CC=CC3)[Pd]4562[CH](C=7C=CC=CC7)=[CH]6C(=O)[CH]8=[CH](C=9C=CC=CC9)[Pd]%10%118([CH](C=%12C=CC=CC%12)=[CH]1%10)[CH](C=%13C=CC=CC%13)=[CH]%11C(=O)[CH]5=[CH]4C=%14C=CC=CC%14
InChI
InChI=1S/3C17H14O.2Pd/c3*18-17(13-11-15-7-3-1-4-8-15)14-12-16-9-5-2-6-10-16;;/h3*1-14H;;
InChI Key
CYPYTURSJDMMMP-UHFFFAOYSA-N
Melting Point
120-122°C
Flash Point
Not applicable
Purity
≥95% by HPLC
Solubility
Soluble in Chloroform (Sparingly, Sonicated), DMSO (Slightly, Sonicated), Methanol (Slightly)
Appearance
Dark Red Solid
Storage
Store at 2-8°C under inert atmosphere
Related CAS
52409-22-0 (Deleted CAS) 60748-47-2 (Deleted CAS) 2408763-24-4 (Deleted CAS)
Computed Properties
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
12
Exact Mass
916.12077 g/mol
Monoisotopic Mass
914.12036 g/mol
Topological Polar Surface Area
51.2Ų
Heavy Atom Count
56
Formal Charge
0
Complexity
272
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
6
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
5
Compound Is Canonicalized
Yes
Patents
| Publication Number | Title | Priority Date |
|---|---|---|
| US-9434812-B2 | Dyketopyrrolopyrrole polymers for use in organic semiconductor devices | 2010-05-19 |
| US-2013096119-A1 | Isoquinolin-3-Ylurea Derivatives | 2010-03-31 |
| US-2009221820-A1 | Ligands for Transition-Metal-Catalyzed Cross-Couplings, and Methods of Use Thereof | 2007-12-12 |
| US-7858784-B2 | Ligands for transition-metal-catalyzed cross-couplings, and methods of use thereof | 2007-12-12 |
| US-2012059170-A1 | Thiophene analogues for the treatment or prevention of flavivirus infections | 2006-11-15 |
| US-2012301430-A1 | Thiophene analogues for the treatment or prevention of flavivirus infections | 2006-11-15 |
| US-8269014-B2 | Thiophene analogues for the treatment or prevention of flavivirus infections | 2006-11-15 |
| US-8658674-B2 | Thiophene analogues for the treatment or prevention of flavivirus infections | 2006-11-15 |
| US-2004170547-A1 | Process for removing metals from liquids | 2002-12-03 |
| US-7300639-B2 | Process for removing metals from liquids | 2002-12-03 |
Literatures
| PMID | Publication Date | Title | Journal |
|---|---|---|---|
| 19621889 | 2009-08-21 | Generation of N-(tert-butoxycarbonyl)indole-2,3-quinodimethane and its [4+2]-type cycloaddition | The Journal of organic chemistry |
| 18794083 | 2008-09-15 | Tris (dibenzylideneacetone) dipalladium, a N-myristoyltransferase-1 inhibitor, is effective against melanoma growth in vitro and in vivo | Clinical cancer research : an official journal of the American Association for Cancer Research |
| 11953808 | 2002-05-01 | Microbial diversity and activity along the forefields of two receding glaciers | Microbial ecology |
