copper;bis(pyridine);1,4,7-triazonane;bis(trifluoromethanesulfonate)

C18H25CuF6N5O6S2 — CID 139178045

IUPACcopper;bis(pyridine);1,4,7-triazonane;bis(trifluoromethanesulfonate)
SMILESC1CNCCNCCN1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+2].c1ccncc1.c1ccncc1
InChIInChI=1S/C6H15N3.2C5H5N.2CHF3O3S.Cu/c1-2-8-5-6-9-4-3-7-1;2*1-2-4-6-5-3-1;2*2-1(3,4)8(5,6)7;/h7-9H,1-6H2;2*1-5H;2*(H,5,6,7);/q;;;;;+2/p-2
InChIKeyOXCMTUJSMYQSLC-UHFFFAOYSA-L
MW649.10 g/mol
LogP1.03
Rot. Bonds

About copper;bis(pyridine);1,4,7-triazonane;bis(trifluoromethanesulfonate)

copper;bis(pyridine);1,4,7-triazonane;bis(trifluoromethanesulfonate) (PubChem CID 139178045) has the molecular formula C18H25CuF6N5O6S2 and a molecular weight of 649.10 g/mol. Its IUPAC name is copper;bis(pyridine);1,4,7-triazonane;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Namecopper;bis(pyridine);1,4,7-triazonane;bis(trifluoromethanesulfonate)
PubChem CID139178045
Molecular FormulaC18H25CuF6N5O6S2
Molecular Weight649.10 g/mol
Exact Mass648.04
IUPAC Namecopper;bis(pyridine);1,4,7-triazonane;bis(trifluoromethanesulfonate)
SMILESC1CNCCNCCN1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+2].c1ccncc1.c1ccncc1
InChIInChI=1S/C6H15N3.2C5H5N.2CHF3O3S.Cu/c1-2-8-5-6-9-4-3-7-1;2*1-2-4-6-5-3-1;2*2-1(3,4)8(5,6)7;/h7-9H,1-6H2;2*1-5H;2*(H,5,6,7);/q;;;;;+2/p-2
InChIKeyOXCMTUJSMYQSLC-UHFFFAOYSA-L
XLogP1.03
TPSA176.27 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.10
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze copper;bis(pyridine);1,4,7-triazonane;bis(trifluoromethanesulfonate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

piperazine;pyridine;dihydrochloride
CID 175300359
copper;magnesium;pyridine;disulfate
CID 174588084
ethene;piperazine;pyridine
CID 174847239
pyridine;1,4,8,11-tetrazacyclotetradecane
CID 67576088
bis(imidazolidine);pyridine
CID 172756162
bis(pyridine);sulfuric acid
CID 57357654
bis(pyridine);2,2,2-trifluoroacetic acid;trifluoromethanesulfonic acid
CID 171925074
copper;bis(2-pyridin-2-ylpyridine);bis(trifluoromethanesulfonate)
CID 139200433
copper;bis(trifluoromethanesulfonate);trihydrate
CID 140682148
imidazolidine;pyrazine;pyridine
CID 174963202
pyridine;sulfuric acid;dihydrobromide
CID 66601597
CID 174625077
CID 174625077

Frequently Asked Questions

What is the IUPAC name of copper;bis(pyridine);1,4,7-triazonane;bis(trifluoromethanesulfonate)?
The IUPAC name of copper;bis(pyridine);1,4,7-triazonane;bis(trifluoromethanesulfonate) (CID 139178045) is copper;bis(pyridine);1,4,7-triazonane;bis(trifluoromethanesulfonate).
What is the SMILES notation for copper;bis(pyridine);1,4,7-triazonane;bis(trifluoromethanesulfonate)?
The canonical SMILES for copper;bis(pyridine);1,4,7-triazonane;bis(trifluoromethanesulfonate) is C1CNCCNCCN1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+2].c1ccncc1.c1ccncc1.
What is the InChIKey of copper;bis(pyridine);1,4,7-triazonane;bis(trifluoromethanesulfonate)?
The InChIKey is OXCMTUJSMYQSLC-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H15N3.2C5H5N.2CHF3O3S.Cu/c1-2-8-5-6-9-4-3-7-1;2*1-2-4-6-5-3-1;2*2-1(3,4)8(5,6)7;/h7-9H,1-6H2;2*1-5H;2*(H,5,6,7);/q;;;;;+2/p-2.
What are the key properties of copper;bis(pyridine);1,4,7-triazonane;bis(trifluoromethanesulfonate)?
copper;bis(pyridine);1,4,7-triazonane;bis(trifluoromethanesulfonate) has a molecular weight of 649.10 g/mol, XLogP of 1.03, 0 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(pyridine);1,4,7-triazonane;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139178045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).