copper(1+);tetrakis(1-methylimidazole);trifluoromethanesulfonate

C17H24CuF3N8O3S — CID 158700797

IUPACcopper(1+);tetrakis(1-methylimidazole);trifluoromethanesulfonate
SMILESCn1ccnc1.Cn1ccnc1.Cn1ccnc1.Cn1ccnc1.O=S(=O)([O-])C(F)(F)F.[Cu+]
InChIInChI=1S/4C4H6N2.CHF3O3S.Cu/c4*1-6-3-2-5-4-6;2-1(3,4)8(5,6)7;/h4*2-4H,1H3;(H,5,6,7);/q;;;;;+1/p-1
InChIKeyIHNFUNOKNBQJGM-UHFFFAOYSA-M
MW541.04 g/mol
LogP1.73
Rot. Bonds

About copper(1+);tetrakis(1-methylimidazole);trifluoromethanesulfonate

copper(1+);tetrakis(1-methylimidazole);trifluoromethanesulfonate (PubChem CID 158700797) has the molecular formula C17H24CuF3N8O3S and a molecular weight of 541.04 g/mol. Its IUPAC name is copper(1+);tetrakis(1-methylimidazole);trifluoromethanesulfonate.

Molecular Properties

Compound Namecopper(1+);tetrakis(1-methylimidazole);trifluoromethanesulfonate
PubChem CID158700797
Molecular FormulaC17H24CuF3N8O3S
Molecular Weight541.04 g/mol
Exact Mass540.09
IUPAC Namecopper(1+);tetrakis(1-methylimidazole);trifluoromethanesulfonate
SMILESCn1ccnc1.Cn1ccnc1.Cn1ccnc1.Cn1ccnc1.O=S(=O)([O-])C(F)(F)F.[Cu+]
InChIInChI=1S/4C4H6N2.CHF3O3S.Cu/c4*1-6-3-2-5-4-6;2-1(3,4)8(5,6)7;/h4*2-4H,1H3;(H,5,6,7);/q;;;;;+1/p-1
InChIKeyIHNFUNOKNBQJGM-UHFFFAOYSA-M
XLogP1.73
TPSA128.48 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.04
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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(1-methylimidazole);trifluoromethanesulfonate?
The IUPAC name of copper(1+);tetrakis(1-methylimidazole);trifluoromethanesulfonate (CID 158700797) is copper(1+);tetrakis(1-methylimidazole);trifluoromethanesulfonate.
What is the SMILES notation for copper(1+);tetrakis(1-methylimidazole);trifluoromethanesulfonate?
The canonical SMILES for copper(1+);tetrakis(1-methylimidazole);trifluoromethanesulfonate is Cn1ccnc1.Cn1ccnc1.Cn1ccnc1.Cn1ccnc1.O=S(=O)([O-])C(F)(F)F.[Cu+].
What is the InChIKey of copper(1+);tetrakis(1-methylimidazole);trifluoromethanesulfonate?
The InChIKey is IHNFUNOKNBQJGM-UHFFFAOYSA-M. The full InChI is InChI=1S/4C4H6N2.CHF3O3S.Cu/c4*1-6-3-2-5-4-6;2-1(3,4)8(5,6)7;/h4*2-4H,1H3;(H,5,6,7);/q;;;;;+1/p-1.
What are the key properties of copper(1+);tetrakis(1-methylimidazole);trifluoromethanesulfonate?
copper(1+);tetrakis(1-methylimidazole);trifluoromethanesulfonate has a molecular weight of 541.04 g/mol, XLogP of 1.73, 0 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for copper(1+);tetrakis(1-methylimidazole);trifluoromethanesulfonate is sourced from PubChem (CID 158700797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).