cesium;carbonic acid;tris(1,5-diphenylpenta-1,4-dien-3-one);hydride;bis(palladium)

C52H45CsO6Pd2 — CID 174910906

IUPACcesium;carbonic acid;tris(1,5-diphenylpenta-1,4-dien-3-one);hydride;bis(palladium)
SMILESO=C(C=Cc1ccccc1)C=Cc1ccccc1.O=C(C=Cc1ccccc1)C=Cc1ccccc1.O=C(C=Cc1ccccc1)C=Cc1ccccc1.O=C(O)O.[Cs+].[H-].[Pd].[Pd]
InChIInChI=1S/3C17H14O.CH2O3.Cs.2Pd.H/c3*18-17(13-11-15-7-3-1-4-8-15)14-12-16-9-5-2-6-10-16;2-1(3)4;;;;/h3*1-14H;(H2,2,3,4);;;;/q;;;;+1;;;-1
InChIKeyKMSONBWXMGTVSB-UHFFFAOYSA-N
MW1111.67 g/mol
LogP9.28
Rot. Bonds12

About cesium;carbonic acid;tris(1,5-diphenylpenta-1,4-dien-3-one);hydride;bis(palladium)

cesium;carbonic acid;tris(1,5-diphenylpenta-1,4-dien-3-one);hydride;bis(palladium) (PubChem CID 174910906) has the molecular formula C52H45CsO6Pd2 and a molecular weight of 1111.67 g/mol. Its IUPAC name is cesium;carbonic acid;tris(1,5-diphenylpenta-1,4-dien-3-one);hydride;bis(palladium).

Molecular Properties

Compound Namecesium;carbonic acid;tris(1,5-diphenylpenta-1,4-dien-3-one);hydride;bis(palladium)
PubChem CID174910906
Molecular FormulaC52H45CsO6Pd2
Molecular Weight1111.67 g/mol
Exact Mass1110.03
IUPAC Namecesium;carbonic acid;tris(1,5-diphenylpenta-1,4-dien-3-one);hydride;bis(palladium)
SMILESO=C(C=Cc1ccccc1)C=Cc1ccccc1.O=C(C=Cc1ccccc1)C=Cc1ccccc1.O=C(C=Cc1ccccc1)C=Cc1ccccc1.O=C(O)O.[Cs+].[H-].[Pd].[Pd]
InChIInChI=1S/3C17H14O.CH2O3.Cs.2Pd.H/c3*18-17(13-11-15-7-3-1-4-8-15)14-12-16-9-5-2-6-10-16;2-1(3)4;;;;/h3*1-14H;(H2,2,3,4);;;;/q;;;;+1;;;-1
InChIKeyKMSONBWXMGTVSB-UHFFFAOYSA-N
XLogP9.28
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001111.67
LogP ≤ 59.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1Z,4Z)-1,5-diphenylpenta-1,4-dien-3-one;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one;palladium
CID 154825040
tris((1E,4E)-1,5-diphenylpenta-1,4-dien-3-one);bis(palladium)
CID 140752753
(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one
CID 157206787
carbanide;bis((1E,4E)-1,5-diphenylpenta-1,4-dien-3-one);palladium(2+)
CID 161273372
1,5-diphenylpenta-1,4-dien-3-one;hydrochloride
CID 70139846
azane;1,5-diphenylpenta-1,4-dien-3-one
CID 172776077
chloroform;tris(1,5-diphenylpenta-1,4-dien-3-one);palladium
CID 24983555
chloroform;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one;bis(palladium)
CID 102565376
(4E)-1,5-diphenylpenta-1,4-dien-3-one;propan-2-one
CID 158678637
(2E,5E)-4-oxo-6-phenylhexa-2,5-dienoic acid
CID 14270149
(1Z,4E)-1-hydroxy-5-phenylpenta-1,4-dien-3-one
CID 12748773
(1E,4E)-1-(4-methylphenyl)-5-phenylpenta-1,4-dien-3-one
CID 6175900

Frequently Asked Questions

What is the IUPAC name of cesium;carbonic acid;tris(1,5-diphenylpenta-1,4-dien-3-one);hydride;bis(palladium)?
The IUPAC name of cesium;carbonic acid;tris(1,5-diphenylpenta-1,4-dien-3-one);hydride;bis(palladium) (CID 174910906) is cesium;carbonic acid;tris(1,5-diphenylpenta-1,4-dien-3-one);hydride;bis(palladium).
What is the SMILES notation for cesium;carbonic acid;tris(1,5-diphenylpenta-1,4-dien-3-one);hydride;bis(palladium)?
The canonical SMILES for cesium;carbonic acid;tris(1,5-diphenylpenta-1,4-dien-3-one);hydride;bis(palladium) is O=C(C=Cc1ccccc1)C=Cc1ccccc1.O=C(C=Cc1ccccc1)C=Cc1ccccc1.O=C(C=Cc1ccccc1)C=Cc1ccccc1.O=C(O)O.[Cs+].[H-].[Pd].[Pd].
What is the InChIKey of cesium;carbonic acid;tris(1,5-diphenylpenta-1,4-dien-3-one);hydride;bis(palladium)?
The InChIKey is KMSONBWXMGTVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/3C17H14O.CH2O3.Cs.2Pd.H/c3*18-17(13-11-15-7-3-1-4-8-15)14-12-16-9-5-2-6-10-16;2-1(3)4;;;;/h3*1-14H;(H2,2,3,4);;;;/q;;;;+1;;;-1.
What are the key properties of cesium;carbonic acid;tris(1,5-diphenylpenta-1,4-dien-3-one);hydride;bis(palladium)?
cesium;carbonic acid;tris(1,5-diphenylpenta-1,4-dien-3-one);hydride;bis(palladium) has a molecular weight of 1111.67 g/mol, XLogP of 9.28, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cesium;carbonic acid;tris(1,5-diphenylpenta-1,4-dien-3-one);hydride;bis(palladium) is sourced from PubChem (CID 174910906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).