copper;tetrakis(2-methyl-1H-imidazole);bis(trifluoromethanesulfonate)

C18H24CuF6N8O6S2 — CID 139065615

IUPACcopper;tetrakis(2-methyl-1H-imidazole);bis(trifluoromethanesulfonate)
SMILESCc1ncc[nH]1.Cc1ncc[nH]1.Cc1ncc[nH]1.Cc1ncc[nH]1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+2]
InChIInChI=1S/4C4H6N2.2CHF3O3S.Cu/c4*1-4-5-2-3-6-4;2*2-1(3,4)8(5,6)7;/h4*2-3H,1H3,(H,5,6);2*(H,5,6,7);/q;;;;;;+2/p-2
InChIKeyJEVRGJMYRBWDTN-UHFFFAOYSA-L
MW690.11 g/mol
LogP2.97
Rot. Bonds

About copper;tetrakis(2-methyl-1H-imidazole);bis(trifluoromethanesulfonate)

copper;tetrakis(2-methyl-1H-imidazole);bis(trifluoromethanesulfonate) (PubChem CID 139065615) has the molecular formula C18H24CuF6N8O6S2 and a molecular weight of 690.11 g/mol. Its IUPAC name is copper;tetrakis(2-methyl-1H-imidazole);bis(trifluoromethanesulfonate).

Molecular Properties

Compound Namecopper;tetrakis(2-methyl-1H-imidazole);bis(trifluoromethanesulfonate)
PubChem CID139065615
Molecular FormulaC18H24CuF6N8O6S2
Molecular Weight690.11 g/mol
Exact Mass689.05
IUPAC Namecopper;tetrakis(2-methyl-1H-imidazole);bis(trifluoromethanesulfonate)
SMILESCc1ncc[nH]1.Cc1ncc[nH]1.Cc1ncc[nH]1.Cc1ncc[nH]1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+2]
InChIInChI=1S/4C4H6N2.2CHF3O3S.Cu/c4*1-4-5-2-3-6-4;2*2-1(3,4)8(5,6)7;/h4*2-3H,1H3,(H,5,6);2*(H,5,6,7);/q;;;;;;+2/p-2
InChIKeyJEVRGJMYRBWDTN-UHFFFAOYSA-L
XLogP2.97
TPSA229.12 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.11
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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;tetrakis(2-methyl-1H-imidazole);bis(trifluoromethanesulfonate)?
The IUPAC name of copper;tetrakis(2-methyl-1H-imidazole);bis(trifluoromethanesulfonate) (CID 139065615) is copper;tetrakis(2-methyl-1H-imidazole);bis(trifluoromethanesulfonate).
What is the SMILES notation for copper;tetrakis(2-methyl-1H-imidazole);bis(trifluoromethanesulfonate)?
The canonical SMILES for copper;tetrakis(2-methyl-1H-imidazole);bis(trifluoromethanesulfonate) is Cc1ncc[nH]1.Cc1ncc[nH]1.Cc1ncc[nH]1.Cc1ncc[nH]1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+2].
What is the InChIKey of copper;tetrakis(2-methyl-1H-imidazole);bis(trifluoromethanesulfonate)?
The InChIKey is JEVRGJMYRBWDTN-UHFFFAOYSA-L. The full InChI is InChI=1S/4C4H6N2.2CHF3O3S.Cu/c4*1-4-5-2-3-6-4;2*2-1(3,4)8(5,6)7;/h4*2-3H,1H3,(H,5,6);2*(H,5,6,7);/q;;;;;;+2/p-2.
What are the key properties of copper;tetrakis(2-methyl-1H-imidazole);bis(trifluoromethanesulfonate)?
copper;tetrakis(2-methyl-1H-imidazole);bis(trifluoromethanesulfonate) has a molecular weight of 690.11 g/mol, XLogP of 2.97, 0 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for copper;tetrakis(2-methyl-1H-imidazole);bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139065615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).