acetonitrile;cobalt(3+);bis(4-ethoxy-2,6-dipyridin-2-ylpyridine);tribromide;hydrate

C36H35Br3CoN7O3 — CID 139197647

IUPACacetonitrile;cobalt(3+);bis(4-ethoxy-2,6-dipyridin-2-ylpyridine);tribromide;hydrate
SMILESCC#N.CCOc1cc(-c2ccccn2)nc(-c2ccccn2)c1.CCOc1cc(-c2ccccn2)nc(-c2ccccn2)c1.O.[Br-].[Br-].[Br-].[Co+3]
InChIInChI=1S/2C17H15N3O.C2H3N.3BrH.Co.H2O/c2*1-2-21-13-11-16(14-7-3-5-9-18-14)20-17(12-13)15-8-4-6-10-19-15;1-2-3;;;;;/h2*3-12H,2H2,1H3;1H3;3*1H;;1H2/q;;;;;;+3;/p-3
InChIKeyAQXWAHYVQLRZQU-UHFFFAOYSA-K
MW912.37 g/mol
LogP-2.08
Rot. Bonds8

About acetonitrile;cobalt(3+);bis(4-ethoxy-2,6-dipyridin-2-ylpyridine);tribromide;hydrate

acetonitrile;cobalt(3+);bis(4-ethoxy-2,6-dipyridin-2-ylpyridine);tribromide;hydrate (PubChem CID 139197647) has the molecular formula C36H35Br3CoN7O3 and a molecular weight of 912.37 g/mol. Its IUPAC name is acetonitrile;cobalt(3+);bis(4-ethoxy-2,6-dipyridin-2-ylpyridine);tribromide;hydrate.

Molecular Properties

Compound Nameacetonitrile;cobalt(3+);bis(4-ethoxy-2,6-dipyridin-2-ylpyridine);tribromide;hydrate
PubChem CID139197647
Molecular FormulaC36H35Br3CoN7O3
Molecular Weight912.37 g/mol
Exact Mass908.97
IUPAC Nameacetonitrile;cobalt(3+);bis(4-ethoxy-2,6-dipyridin-2-ylpyridine);tribromide;hydrate
SMILESCC#N.CCOc1cc(-c2ccccn2)nc(-c2ccccn2)c1.CCOc1cc(-c2ccccn2)nc(-c2ccccn2)c1.O.[Br-].[Br-].[Br-].[Co+3]
InChIInChI=1S/2C17H15N3O.C2H3N.3BrH.Co.H2O/c2*1-2-21-13-11-16(14-7-3-5-9-18-14)20-17(12-13)15-8-4-6-10-19-15;1-2-3;;;;;/h2*3-12H,2H2,1H3;1H3;3*1H;;1H2/q;;;;;;+3;/p-3
InChIKeyAQXWAHYVQLRZQU-UHFFFAOYSA-K
XLogP-2.08
TPSA151.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500912.37
LogP ≤ 5-2.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1,6-Bis[(2,2':6',2''-terpyridin-4'-yl)oxy]hexane
CID 15537346
Cobalt(2+);bis(4-hexadecoxy-2,6-dipyridin-2-ylpyridine);propan-2-one;bis(tetraphenylboranuide)
CID 139129789
Cyanoiminomethylideneazanide;bis(2,6-dipyridin-2-ylpyridin-4-ol);nickel(2+);dihydrate
CID 139145755
Tris(4-methoxy-2-(4-methoxy-2-pyridinyl)pyridine);propan-2-one;ruthenium(2+);dihexafluorophosphate
CID 139158992
Cobalt(2+);bis(4-methoxy-2,6-dipyridin-2-ylpyridine);propan-2-one;ditetrafluoroborate
CID 139165584
ZINC;tris(4-methoxy-2-(4-methoxy-2-pyridinyl)pyridine);dihexafluorophosphate
CID 139176301
Cobalt(2+);bis(2,6-dipyridin-2-yl-4-tetradecoxypyridine);methanol;ditetrafluoroborate
CID 139180702
Bis(acetonitrile);cobalt(2+);bis(4-ethoxy-2,6-dipyridin-2-ylpyridine);dihexafluorophosphate
CID 139184776
Bis(acetonitrile);bis(cobalt(2+));tetrakis(4-methoxy-2,6-dipyridin-2-ylpyridine);tetrahexafluorophosphate
CID 139184777
Cobalt(3+);2,6-dipyridin-2-ylpyridin-4-ol;2,6-dipyridin-2-ylpyridin-4-olate;ethanol;sulfate;tetrahydrate
CID 139197567
Cobalt(2+);bis(4-methoxy-2,6-dipyridin-2-ylpyridine);dihexafluorophosphate
CID 139197646
Acetonitrile;cobalt(3+);bis(4-ethoxy-2,6-dipyridin-2-ylpyridine);trihexafluorophosphate
CID 139197651

Frequently Asked Questions

What is the IUPAC name of acetonitrile;cobalt(3+);bis(4-ethoxy-2,6-dipyridin-2-ylpyridine);tribromide;hydrate?
The IUPAC name of acetonitrile;cobalt(3+);bis(4-ethoxy-2,6-dipyridin-2-ylpyridine);tribromide;hydrate (CID 139197647) is acetonitrile;cobalt(3+);bis(4-ethoxy-2,6-dipyridin-2-ylpyridine);tribromide;hydrate.
What is the SMILES notation for acetonitrile;cobalt(3+);bis(4-ethoxy-2,6-dipyridin-2-ylpyridine);tribromide;hydrate?
The canonical SMILES for acetonitrile;cobalt(3+);bis(4-ethoxy-2,6-dipyridin-2-ylpyridine);tribromide;hydrate is CC#N.CCOc1cc(-c2ccccn2)nc(-c2ccccn2)c1.CCOc1cc(-c2ccccn2)nc(-c2ccccn2)c1.O.[Br-].[Br-].[Br-].[Co+3].
What is the InChIKey of acetonitrile;cobalt(3+);bis(4-ethoxy-2,6-dipyridin-2-ylpyridine);tribromide;hydrate?
The InChIKey is AQXWAHYVQLRZQU-UHFFFAOYSA-K. The full InChI is InChI=1S/2C17H15N3O.C2H3N.3BrH.Co.H2O/c2*1-2-21-13-11-16(14-7-3-5-9-18-14)20-17(12-13)15-8-4-6-10-19-15;1-2-3;;;;;/h2*3-12H,2H2,1H3;1H3;3*1H;;1H2/q;;;;;;+3;/p-3.
What are the key properties of acetonitrile;cobalt(3+);bis(4-ethoxy-2,6-dipyridin-2-ylpyridine);tribromide;hydrate?
acetonitrile;cobalt(3+);bis(4-ethoxy-2,6-dipyridin-2-ylpyridine);tribromide;hydrate has a molecular weight of 912.37 g/mol, XLogP of -2.08, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;cobalt(3+);bis(4-ethoxy-2,6-dipyridin-2-ylpyridine);tribromide;hydrate is sourced from PubChem (CID 139197647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).