copper;bis(2-(1-pyridin-2-yltriazol-4-yl)pyridine);bis(trifluoromethanesulfonate)

C26H18CuF6N10O6S2 — CID 139200432

IUPACcopper;bis(2-(1-pyridin-2-yltriazol-4-yl)pyridine);bis(trifluoromethanesulfonate)
SMILESO=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+2].c1ccc(-c2cn(-c3ccccn3)nn2)nc1.c1ccc(-c2cn(-c3ccccn3)nn2)nc1
InChIInChI=1S/2C12H9N5.2CHF3O3S.Cu/c2*1-3-7-13-10(5-1)11-9-17(16-15-11)12-6-2-4-8-14-12;2*2-1(3,4)8(5,6)7;/h2*1-9H;2*(H,5,6,7);/q;;;;+2/p-2
InChIKeyDNEXSXHCVOXDBV-UHFFFAOYSA-L
MW808.16 g/mol
LogP3.55
Rot. Bonds4

About copper;bis(2-(1-pyridin-2-yltriazol-4-yl)pyridine);bis(trifluoromethanesulfonate)

copper;bis(2-(1-pyridin-2-yltriazol-4-yl)pyridine);bis(trifluoromethanesulfonate) (PubChem CID 139200432) has the molecular formula C26H18CuF6N10O6S2 and a molecular weight of 808.16 g/mol. Its IUPAC name is copper;bis(2-(1-pyridin-2-yltriazol-4-yl)pyridine);bis(trifluoromethanesulfonate).

Molecular Properties

Compound Namecopper;bis(2-(1-pyridin-2-yltriazol-4-yl)pyridine);bis(trifluoromethanesulfonate)
PubChem CID139200432
Molecular FormulaC26H18CuF6N10O6S2
Molecular Weight808.16 g/mol
Exact Mass807.01
IUPAC Namecopper;bis(2-(1-pyridin-2-yltriazol-4-yl)pyridine);bis(trifluoromethanesulfonate)
SMILESO=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+2].c1ccc(-c2cn(-c3ccccn3)nn2)nc1.c1ccc(-c2cn(-c3ccccn3)nn2)nc1
InChIInChI=1S/2C12H9N5.2CHF3O3S.Cu/c2*1-3-7-13-10(5-1)11-9-17(16-15-11)12-6-2-4-8-14-12;2*2-1(3,4)8(5,6)7;/h2*1-9H;2*(H,5,6,7);/q;;;;+2/p-2
InChIKeyDNEXSXHCVOXDBV-UHFFFAOYSA-L
XLogP3.55
TPSA227.38 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.16
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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

2,2',2'',6Lambda4,6'lambda4,6''lambda4,8lambda4,8'lambda4,8''lambda4-nonaaza-7-cobalta-7,7',7''-spiroter[tricyclo[6.4.0.02,6]dodecane]-1(12),1'(12'),1''(12''),3,3',3'',5,5',5'',8,8',8'',10,10',10''-pentadecaene-7,7,7-tris(ylium); tris(trifluoro[(trifluoromethanesulfonylazanidyl)sulfonyl]methane)
CID 154728151
Tetrakis(cobalt(2+));cobalt(3+);tetrakis(pyridin-2-yl-(6-pyridin-2-ylazanidyl-2-pyridinyl)azanide);tris(trifluoromethanesulfonate)
CID 139154587
tetrakis(2,6-bis(1H-imidazol-2-yl)pyridine);bis(manganese(2+));tetrakis(trifluoromethanesulfonate)
CID 139155467
Copper;bis(2-(4-phenyltriazol-1-yl)pyridine);bis(trifluoromethanesulfonate);dihydrate
CID 139200431
Dicopper;dioxidanium;2,3,5,6-tetrapyridin-2-ylpyrazine;tetrakis(trifluoromethanesulfonate)
CID 168347971
2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-3-ium-2-ide);tetrakis(iridium);bis(2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine);hexakis(1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 157953468
Acetonitrile;copper(1+);bis(2-(1-pyridin-2-yltriazol-4-yl)pyridine);hexafluorophosphate
CID 139168641
Cobalt(2+);bis(2-(1-pyridin-2-yltriazol-4-yl)pyridine);dinitrate
CID 139168643
Disilver;tetrakis(4-pyridin-2-ylpyrimidine);silver;bis(trifluoromethanesulfonate)
CID 139184943
Cobalt(2+), bis[2,6-di(1H-pyrazol-1-yl-kappaN2)pyridine-kappaN]-, (OC-6-11')-, salt with 1,1,1-trifluoro-N-[(trifluoromethyl)sulfonyl]methanesulfonamide (1:2)
CID 169550364
(OC-6-22)-Tris[2-(1H-pyrazol-1-yl-|EN2)pyridine-|EN]cobalt(2+) bis(trifluoromethanesulfonyl)imide anion(1:2)
CID 177847571
Cobalt;bis(2-pyrazol-1-yl-6-pyridin-2-ylpyridine)
CID 140695205

Frequently Asked Questions

What is the IUPAC name of copper;bis(2-(1-pyridin-2-yltriazol-4-yl)pyridine);bis(trifluoromethanesulfonate)?
The IUPAC name of copper;bis(2-(1-pyridin-2-yltriazol-4-yl)pyridine);bis(trifluoromethanesulfonate) (CID 139200432) is copper;bis(2-(1-pyridin-2-yltriazol-4-yl)pyridine);bis(trifluoromethanesulfonate).
What is the SMILES notation for copper;bis(2-(1-pyridin-2-yltriazol-4-yl)pyridine);bis(trifluoromethanesulfonate)?
The canonical SMILES for copper;bis(2-(1-pyridin-2-yltriazol-4-yl)pyridine);bis(trifluoromethanesulfonate) is O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+2].c1ccc(-c2cn(-c3ccccn3)nn2)nc1.c1ccc(-c2cn(-c3ccccn3)nn2)nc1.
What is the InChIKey of copper;bis(2-(1-pyridin-2-yltriazol-4-yl)pyridine);bis(trifluoromethanesulfonate)?
The InChIKey is DNEXSXHCVOXDBV-UHFFFAOYSA-L. The full InChI is InChI=1S/2C12H9N5.2CHF3O3S.Cu/c2*1-3-7-13-10(5-1)11-9-17(16-15-11)12-6-2-4-8-14-12;2*2-1(3,4)8(5,6)7;/h2*1-9H;2*(H,5,6,7);/q;;;;+2/p-2.
What are the key properties of copper;bis(2-(1-pyridin-2-yltriazol-4-yl)pyridine);bis(trifluoromethanesulfonate)?
copper;bis(2-(1-pyridin-2-yltriazol-4-yl)pyridine);bis(trifluoromethanesulfonate) has a molecular weight of 808.16 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(2-(1-pyridin-2-yltriazol-4-yl)pyridine);bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139200432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).