tetrakis(acetonitrile);palladium(2+);trifluoromethanesulfonate

C9H12F3N4O3PdS+ — CID 169446995

IUPACtetrakis(acetonitrile);palladium(2+);trifluoromethanesulfonate
SMILESCC#N.CC#N.CC#N.CC#N.O=S(=O)([O-])C(F)(F)F.[Pd+2]
InChIInChI=1S/4C2H3N.CHF3O3S.Pd/c4*1-2-3;2-1(3,4)8(5,6)7;/h4*1H3;(H,5,6,7);/q;;;;;+2/p-1
InChIKeyNLJJVWDGOKQALS-UHFFFAOYSA-M
MW419.70 g/mol
LogP2.17
Rot. Bonds

About tetrakis(acetonitrile);palladium(2+);trifluoromethanesulfonate

tetrakis(acetonitrile);palladium(2+);trifluoromethanesulfonate (PubChem CID 169446995) has the molecular formula C9H12F3N4O3PdS+ and a molecular weight of 419.70 g/mol. Its IUPAC name is tetrakis(acetonitrile);palladium(2+);trifluoromethanesulfonate.

Molecular Properties

Compound Nametetrakis(acetonitrile);palladium(2+);trifluoromethanesulfonate
PubChem CID169446995
Molecular FormulaC9H12F3N4O3PdS+
Molecular Weight419.70 g/mol
Exact Mass418.96
IUPAC Nametetrakis(acetonitrile);palladium(2+);trifluoromethanesulfonate
SMILESCC#N.CC#N.CC#N.CC#N.O=S(=O)([O-])C(F)(F)F.[Pd+2]
InChIInChI=1S/4C2H3N.CHF3O3S.Pd/c4*1-2-3;2-1(3,4)8(5,6)7;/h4*1H3;(H,5,6,7);/q;;;;;+2/p-1
InChIKeyNLJJVWDGOKQALS-UHFFFAOYSA-M
XLogP2.17
TPSA152.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.70
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

tetrakis(acetonitrile);copper;trifluoromethanesulfonate
CID 15900616
acetonitrile;scandium(3+);tris(trifluoromethanesulfonate)
CID 174984454
CID 11113916
CID 11113916
CID 139167537
CID 139167537
CID 11007792
CID 11007792
lanthanum(3+);tris(trifluoromethanesulfonate);hydrate
CID 71311383
copper;bis(trifluoromethanesulfonate);trihydrate
CID 140682148
lanthanum(3+);trifluoromethanesulfonate;hydrate
CID 22625223
scandium(3+);tris(trifluoromethanesulfonate);hydrate
CID 134128705
erbium(3+);tris(trifluoromethanesulfonate);hydrate
CID 141284699
pentakis(trifluoromethanesulfonate);vanadium
CID 140617079
scandium(3+);bis(trifluoromethanesulfonate)
CID 135121751

Frequently Asked Questions

What is the IUPAC name of tetrakis(acetonitrile);palladium(2+);trifluoromethanesulfonate?
The IUPAC name of tetrakis(acetonitrile);palladium(2+);trifluoromethanesulfonate (CID 169446995) is tetrakis(acetonitrile);palladium(2+);trifluoromethanesulfonate.
What is the SMILES notation for tetrakis(acetonitrile);palladium(2+);trifluoromethanesulfonate?
The canonical SMILES for tetrakis(acetonitrile);palladium(2+);trifluoromethanesulfonate is CC#N.CC#N.CC#N.CC#N.O=S(=O)([O-])C(F)(F)F.[Pd+2].
What is the InChIKey of tetrakis(acetonitrile);palladium(2+);trifluoromethanesulfonate?
The InChIKey is NLJJVWDGOKQALS-UHFFFAOYSA-M. The full InChI is InChI=1S/4C2H3N.CHF3O3S.Pd/c4*1-2-3;2-1(3,4)8(5,6)7;/h4*1H3;(H,5,6,7);/q;;;;;+2/p-1.
What are the key properties of tetrakis(acetonitrile);palladium(2+);trifluoromethanesulfonate?
tetrakis(acetonitrile);palladium(2+);trifluoromethanesulfonate has a molecular weight of 419.70 g/mol, XLogP of 2.17, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(acetonitrile);palladium(2+);trifluoromethanesulfonate is sourced from PubChem (CID 169446995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).