copper(1+);tetrakis(pyridine);trifluoromethanesulfonate

C21H20CuF3N4O3S — CID 157257494

IUPACcopper(1+);tetrakis(pyridine);trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.[Cu+].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/4C5H5N.CHF3O3S.Cu/c4*1-2-4-6-5-3-1;2-1(3,4)8(5,6)7;/h4*1-5H;(H,5,6,7);/q;;;;;+1/p-1
InChIKeyAXBFROXAMVYRKQ-UHFFFAOYSA-M
MW529.02 g/mol
LogP4.38
Rot. Bonds

About copper(1+);tetrakis(pyridine);trifluoromethanesulfonate

copper(1+);tetrakis(pyridine);trifluoromethanesulfonate (PubChem CID 157257494) has the molecular formula C21H20CuF3N4O3S and a molecular weight of 529.02 g/mol. Its IUPAC name is copper(1+);tetrakis(pyridine);trifluoromethanesulfonate.

Molecular Properties

Compound Namecopper(1+);tetrakis(pyridine);trifluoromethanesulfonate
PubChem CID157257494
Molecular FormulaC21H20CuF3N4O3S
Molecular Weight529.02 g/mol
Exact Mass528.05
IUPAC Namecopper(1+);tetrakis(pyridine);trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.[Cu+].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/4C5H5N.CHF3O3S.Cu/c4*1-2-4-6-5-3-1;2-1(3,4)8(5,6)7;/h4*1-5H;(H,5,6,7);/q;;;;;+1/p-1
InChIKeyAXBFROXAMVYRKQ-UHFFFAOYSA-M
XLogP4.38
TPSA108.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.02
LogP ≤ 54.38
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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Frequently Asked Questions

What is the IUPAC name of copper(1+);tetrakis(pyridine);trifluoromethanesulfonate?
The IUPAC name of copper(1+);tetrakis(pyridine);trifluoromethanesulfonate (CID 157257494) is copper(1+);tetrakis(pyridine);trifluoromethanesulfonate.
What is the SMILES notation for copper(1+);tetrakis(pyridine);trifluoromethanesulfonate?
The canonical SMILES for copper(1+);tetrakis(pyridine);trifluoromethanesulfonate is O=S(=O)([O-])C(F)(F)F.[Cu+].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.
What is the InChIKey of copper(1+);tetrakis(pyridine);trifluoromethanesulfonate?
The InChIKey is AXBFROXAMVYRKQ-UHFFFAOYSA-M. The full InChI is InChI=1S/4C5H5N.CHF3O3S.Cu/c4*1-2-4-6-5-3-1;2-1(3,4)8(5,6)7;/h4*1-5H;(H,5,6,7);/q;;;;;+1/p-1.
What are the key properties of copper(1+);tetrakis(pyridine);trifluoromethanesulfonate?
copper(1+);tetrakis(pyridine);trifluoromethanesulfonate has a molecular weight of 529.02 g/mol, XLogP of 4.38, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for copper(1+);tetrakis(pyridine);trifluoromethanesulfonate is sourced from PubChem (CID 157257494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).