copper;bis(2-(4-phenyltriazol-1-yl)pyridine);bis(trifluoromethanesulfonate);dihydrate

C28H24CuF6N8O8S2 — CID 139200431

IUPACcopper;bis(2-(4-phenyltriazol-1-yl)pyridine);bis(trifluoromethanesulfonate);dihydrate
SMILESO.O.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+2].c1ccc(-c2cn(-c3ccccn3)nn2)cc1.c1ccc(-c2cn(-c3ccccn3)nn2)cc1
InChIInChI=1S/2C13H10N4.2CHF3O3S.Cu.2H2O/c2*1-2-6-11(7-3-1)12-10-17(16-15-12)13-8-4-5-9-14-13;2*2-1(3,4)8(5,6)7;;;/h2*1-10H;2*(H,5,6,7);;2*1H2/q;;;;+2;;/p-2
InChIKeyZCVIAESLNQUDIL-UHFFFAOYSA-L
MW842.22 g/mol
LogP3.11
Rot. Bonds4

About copper;bis(2-(4-phenyltriazol-1-yl)pyridine);bis(trifluoromethanesulfonate);dihydrate

copper;bis(2-(4-phenyltriazol-1-yl)pyridine);bis(trifluoromethanesulfonate);dihydrate (PubChem CID 139200431) has the molecular formula C28H24CuF6N8O8S2 and a molecular weight of 842.22 g/mol. Its IUPAC name is copper;bis(2-(4-phenyltriazol-1-yl)pyridine);bis(trifluoromethanesulfonate);dihydrate.

Molecular Properties

Compound Namecopper;bis(2-(4-phenyltriazol-1-yl)pyridine);bis(trifluoromethanesulfonate);dihydrate
PubChem CID139200431
Molecular FormulaC28H24CuF6N8O8S2
Molecular Weight842.22 g/mol
Exact Mass841.04
IUPAC Namecopper;bis(2-(4-phenyltriazol-1-yl)pyridine);bis(trifluoromethanesulfonate);dihydrate
SMILESO.O.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+2].c1ccc(-c2cn(-c3ccccn3)nn2)cc1.c1ccc(-c2cn(-c3ccccn3)nn2)cc1
InChIInChI=1S/2C13H10N4.2CHF3O3S.Cu.2H2O/c2*1-2-6-11(7-3-1)12-10-17(16-15-12)13-8-4-5-9-14-13;2*2-1(3,4)8(5,6)7;;;/h2*1-10H;2*(H,5,6,7);;2*1H2/q;;;;+2;;/p-2
InChIKeyZCVIAESLNQUDIL-UHFFFAOYSA-L
XLogP3.11
TPSA264.60 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.22
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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

Copper;bis(2-(1-pyridin-2-yltriazol-4-yl)pyridine);bis(trifluoromethanesulfonate)
CID 139200432
Copper;oxidanium;acetonitrile;bis(3-phenyl-1-pyridin-2-ylimidazo[1,5-a]pyridine);bis(trifluoromethanesulfonate)
CID 168348926
Palladium(2+);bis(2-(4-phenyltriazol-1-yl)pyridine);ditetrafluoroborate
CID 139142689
Bis(acetonitrile);bis(2-(4-benzyltriazol-1-yl)pyridine);palladium(2+);ditetrafluoroborate
CID 139142690

Frequently Asked Questions

What is the IUPAC name of copper;bis(2-(4-phenyltriazol-1-yl)pyridine);bis(trifluoromethanesulfonate);dihydrate?
The IUPAC name of copper;bis(2-(4-phenyltriazol-1-yl)pyridine);bis(trifluoromethanesulfonate);dihydrate (CID 139200431) is copper;bis(2-(4-phenyltriazol-1-yl)pyridine);bis(trifluoromethanesulfonate);dihydrate.
What is the SMILES notation for copper;bis(2-(4-phenyltriazol-1-yl)pyridine);bis(trifluoromethanesulfonate);dihydrate?
The canonical SMILES for copper;bis(2-(4-phenyltriazol-1-yl)pyridine);bis(trifluoromethanesulfonate);dihydrate is O.O.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+2].c1ccc(-c2cn(-c3ccccn3)nn2)cc1.c1ccc(-c2cn(-c3ccccn3)nn2)cc1.
What is the InChIKey of copper;bis(2-(4-phenyltriazol-1-yl)pyridine);bis(trifluoromethanesulfonate);dihydrate?
The InChIKey is ZCVIAESLNQUDIL-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H10N4.2CHF3O3S.Cu.2H2O/c2*1-2-6-11(7-3-1)12-10-17(16-15-12)13-8-4-5-9-14-13;2*2-1(3,4)8(5,6)7;;;/h2*1-10H;2*(H,5,6,7);;2*1H2/q;;;;+2;;/p-2.
What are the key properties of copper;bis(2-(4-phenyltriazol-1-yl)pyridine);bis(trifluoromethanesulfonate);dihydrate?
copper;bis(2-(4-phenyltriazol-1-yl)pyridine);bis(trifluoromethanesulfonate);dihydrate has a molecular weight of 842.22 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(2-(4-phenyltriazol-1-yl)pyridine);bis(trifluoromethanesulfonate);dihydrate is sourced from PubChem (CID 139200431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).