tetracopper;tetrakis(methoxy(dipyridin-2-yl)methanolate);tetrakis(2-pyridin-2-ylpyridine);tetrahexafluorophosphate;dihydrate

C88H80Cu4F24N16O10P4 — CID 139036926

IUPACtetracopper;tetrakis(methoxy(dipyridin-2-yl)methanolate);tetrakis(2-pyridin-2-ylpyridine);tetrahexafluorophosphate;dihydrate
SMILESCOC([O-])(c1ccccn1)c1ccccn1.COC([O-])(c1ccccn1)c1ccccn1.COC([O-])(c1ccccn1)c1ccccn1.COC([O-])(c1ccccn1)c1ccccn1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O.O.[Cu+2].[Cu+2].[Cu+2].[Cu+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/4C12H11N2O2.4C10H8N2.4Cu.4F6P.2H2O/c4*1-16-12(15,10-6-2-4-8-13-10)11-7-3-5-9-14-11;4*1-3-7-11-9(5-1)10-6-2-4-8-12-10;;;;;4*1-7(2,3,4,5)6;;/h4*2-9H,1H3;4*1-8H;;;;;;;;;2*1H2/q4*-1;;;;;4*+2;4*-1;;
InChIKeyXRTAZIQXCJSIFN-UHFFFAOYSA-N
MW2355.74 g/mol
LogP23.18
Rot. Bonds16

About tetracopper;tetrakis(methoxy(dipyridin-2-yl)methanolate);tetrakis(2-pyridin-2-ylpyridine);tetrahexafluorophosphate;dihydrate

tetracopper;tetrakis(methoxy(dipyridin-2-yl)methanolate);tetrakis(2-pyridin-2-ylpyridine);tetrahexafluorophosphate;dihydrate (PubChem CID 139036926) has the molecular formula C88H80Cu4F24N16O10P4 and a molecular weight of 2355.74 g/mol. Its IUPAC name is tetracopper;tetrakis(methoxy(dipyridin-2-yl)methanolate);tetrakis(2-pyridin-2-ylpyridine);tetrahexafluorophosphate;dihydrate.

Molecular Properties

Compound Nametetracopper;tetrakis(methoxy(dipyridin-2-yl)methanolate);tetrakis(2-pyridin-2-ylpyridine);tetrahexafluorophosphate;dihydrate
PubChem CID139036926
Molecular FormulaC88H80Cu4F24N16O10P4
Molecular Weight2355.74 g/mol
Exact Mass2352.20
IUPAC Nametetracopper;tetrakis(methoxy(dipyridin-2-yl)methanolate);tetrakis(2-pyridin-2-ylpyridine);tetrahexafluorophosphate;dihydrate
SMILESCOC([O-])(c1ccccn1)c1ccccn1.COC([O-])(c1ccccn1)c1ccccn1.COC([O-])(c1ccccn1)c1ccccn1.COC([O-])(c1ccccn1)c1ccccn1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O.O.[Cu+2].[Cu+2].[Cu+2].[Cu+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/4C12H11N2O2.4C10H8N2.4Cu.4F6P.2H2O/c4*1-16-12(15,10-6-2-4-8-13-10)11-7-3-5-9-14-11;4*1-3-7-11-9(5-1)10-6-2-4-8-12-10;;;;;4*1-7(2,3,4,5)6;;/h4*2-9H,1H3;4*1-8H;;;;;;;;;2*1H2/q4*-1;;;;;4*+2;4*-1;;
InChIKeyXRTAZIQXCJSIFN-UHFFFAOYSA-N
XLogP23.18
TPSA398.40 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds16
Heavy Atoms146
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002355.74
LogP ≤ 523.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetracopper;tetrakis(methoxy(dipyridin-2-yl)methanolate);tetrakis(2-pyridin-2-ylpyridine);tetrahexafluorophosphate;dihydrate?
The IUPAC name of tetracopper;tetrakis(methoxy(dipyridin-2-yl)methanolate);tetrakis(2-pyridin-2-ylpyridine);tetrahexafluorophosphate;dihydrate (CID 139036926) is tetracopper;tetrakis(methoxy(dipyridin-2-yl)methanolate);tetrakis(2-pyridin-2-ylpyridine);tetrahexafluorophosphate;dihydrate.
What is the SMILES notation for tetracopper;tetrakis(methoxy(dipyridin-2-yl)methanolate);tetrakis(2-pyridin-2-ylpyridine);tetrahexafluorophosphate;dihydrate?
The canonical SMILES for tetracopper;tetrakis(methoxy(dipyridin-2-yl)methanolate);tetrakis(2-pyridin-2-ylpyridine);tetrahexafluorophosphate;dihydrate is COC([O-])(c1ccccn1)c1ccccn1.COC([O-])(c1ccccn1)c1ccccn1.COC([O-])(c1ccccn1)c1ccccn1.COC([O-])(c1ccccn1)c1ccccn1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O.O.[Cu+2].[Cu+2].[Cu+2].[Cu+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of tetracopper;tetrakis(methoxy(dipyridin-2-yl)methanolate);tetrakis(2-pyridin-2-ylpyridine);tetrahexafluorophosphate;dihydrate?
The InChIKey is XRTAZIQXCJSIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/4C12H11N2O2.4C10H8N2.4Cu.4F6P.2H2O/c4*1-16-12(15,10-6-2-4-8-13-10)11-7-3-5-9-14-11;4*1-3-7-11-9(5-1)10-6-2-4-8-12-10;;;;;4*1-7(2,3,4,5)6;;/h4*2-9H,1H3;4*1-8H;;;;;;;;;2*1H2/q4*-1;;;;;4*+2;4*-1;;.
What are the key properties of tetracopper;tetrakis(methoxy(dipyridin-2-yl)methanolate);tetrakis(2-pyridin-2-ylpyridine);tetrahexafluorophosphate;dihydrate?
tetracopper;tetrakis(methoxy(dipyridin-2-yl)methanolate);tetrakis(2-pyridin-2-ylpyridine);tetrahexafluorophosphate;dihydrate has a molecular weight of 2355.74 g/mol, XLogP of 23.18, 16 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tetracopper;tetrakis(methoxy(dipyridin-2-yl)methanolate);tetrakis(2-pyridin-2-ylpyridine);tetrahexafluorophosphate;dihydrate is sourced from PubChem (CID 139036926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).