palladium(2+);tetrakis(pyridine-4-carbonitrile);bis(trifluoromethanesulfonate)

C26H16F6N8O6PdS2 — CID 139079295

IUPACpalladium(2+);tetrakis(pyridine-4-carbonitrile);bis(trifluoromethanesulfonate)
SMILESN#Cc1ccncc1.N#Cc1ccncc1.N#Cc1ccncc1.N#Cc1ccncc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Pd+2]
InChIInChI=1S/4C6H4N2.2CHF3O3S.Pd/c4*7-5-6-1-3-8-4-2-6;2*2-1(3,4)8(5,6)7;/h4*1-4H;2*(H,5,6,7);/q;;;;;;+2/p-2
InChIKeyTVBHCYAHPULJMH-UHFFFAOYSA-L
MW821.01 g/mol
LogP3.91
Rot. Bonds

About palladium(2+);tetrakis(pyridine-4-carbonitrile);bis(trifluoromethanesulfonate)

palladium(2+);tetrakis(pyridine-4-carbonitrile);bis(trifluoromethanesulfonate) (PubChem CID 139079295) has the molecular formula C26H16F6N8O6PdS2 and a molecular weight of 821.01 g/mol. Its IUPAC name is palladium(2+);tetrakis(pyridine-4-carbonitrile);bis(trifluoromethanesulfonate).

Molecular Properties

Compound Namepalladium(2+);tetrakis(pyridine-4-carbonitrile);bis(trifluoromethanesulfonate)
PubChem CID139079295
Molecular FormulaC26H16F6N8O6PdS2
Molecular Weight821.01 g/mol
Exact Mass819.96
IUPAC Namepalladium(2+);tetrakis(pyridine-4-carbonitrile);bis(trifluoromethanesulfonate)
SMILESN#Cc1ccncc1.N#Cc1ccncc1.N#Cc1ccncc1.N#Cc1ccncc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Pd+2]
InChIInChI=1S/4C6H4N2.2CHF3O3S.Pd/c4*7-5-6-1-3-8-4-2-6;2*2-1(3,4)8(5,6)7;/h4*1-4H;2*(H,5,6,7);/q;;;;;;+2/p-2
InChIKeyTVBHCYAHPULJMH-UHFFFAOYSA-L
XLogP3.91
TPSA261.12 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.01
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

4-Ethylpyridine-, Manganese dithiocyanid
CID 498029
Bis(4-Methylpyridyl)Nickel(Ii) Thiocyanate
CID 117071478
Copper;tetrakis(pyridine);bis(trifluoromethanesulfonate)
CID 139159651
bis(acetonitrile);tetrakis(N,N-dimethylpyridin-4-amine);gold(3+);tris(trifluoromethanesulfonate)
CID 139123491
tetrakis(N,N-dimethylpyridin-4-amine);gold;gold(3+);tetrakis(pyridine-4-carbonitrile);pentakis(trifluoromethanesulfonate)
CID 139123493
Bis(1-hexyl-4-pyridin-4-ylpyridin-1-ium);bis(trifluoromethanesulfonate)
CID 139136543
Palladium(2+);tetrakis(pyridine);bis(trifluoromethanesulfonate)
CID 139140724
Tetrakis(oxygen(2-));tridecakis(pyridine);thallium(3+);tris(trifluoromethanesulfonate);bis(uranium(4+))
CID 139149368
disilver;bis((E)-1-pyridin-2-yl-N-[(E)-pyridin-2-ylmethylideneamino]methanimine);bis(trifluoromethanesulfonate)
CID 139154539
Disilver;tetrakis(2-methylpyridine);bis(trifluoromethanesulfonate)
CID 139161024
Disilver;tetrakis(pyridine-4-carbonitrile);bis(trifluoromethanesulfonate)
CID 139161027
Disilver;tetrakis(pyridin-4-amine);bis(trifluoromethanesulfonate)
CID 139206127

Frequently Asked Questions

What is the IUPAC name of palladium(2+);tetrakis(pyridine-4-carbonitrile);bis(trifluoromethanesulfonate)?
The IUPAC name of palladium(2+);tetrakis(pyridine-4-carbonitrile);bis(trifluoromethanesulfonate) (CID 139079295) is palladium(2+);tetrakis(pyridine-4-carbonitrile);bis(trifluoromethanesulfonate).
What is the SMILES notation for palladium(2+);tetrakis(pyridine-4-carbonitrile);bis(trifluoromethanesulfonate)?
The canonical SMILES for palladium(2+);tetrakis(pyridine-4-carbonitrile);bis(trifluoromethanesulfonate) is N#Cc1ccncc1.N#Cc1ccncc1.N#Cc1ccncc1.N#Cc1ccncc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Pd+2].
What is the InChIKey of palladium(2+);tetrakis(pyridine-4-carbonitrile);bis(trifluoromethanesulfonate)?
The InChIKey is TVBHCYAHPULJMH-UHFFFAOYSA-L. The full InChI is InChI=1S/4C6H4N2.2CHF3O3S.Pd/c4*7-5-6-1-3-8-4-2-6;2*2-1(3,4)8(5,6)7;/h4*1-4H;2*(H,5,6,7);/q;;;;;;+2/p-2.
What are the key properties of palladium(2+);tetrakis(pyridine-4-carbonitrile);bis(trifluoromethanesulfonate)?
palladium(2+);tetrakis(pyridine-4-carbonitrile);bis(trifluoromethanesulfonate) has a molecular weight of 821.01 g/mol, XLogP of 3.91, 0 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for palladium(2+);tetrakis(pyridine-4-carbonitrile);bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139079295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).