tris(cobalt(2+));octakis(pyridine);tetraacetate;dihexafluorophosphate

C48H52Co3F12N8O8P2 — CID 139059316

IUPACtris(cobalt(2+));octakis(pyridine);tetraacetate;dihexafluorophosphate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Co+2].[Co+2].[Co+2].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/8C5H5N.4C2H4O2.3Co.2F6P/c8*1-2-4-6-5-3-1;4*1-2(3)4;;;;2*1-7(2,3,4,5)6/h8*1-5H;4*1H3,(H,3,4);;;;;/q;;;;;;;;;;;;3*+2;2*-1/p-4
InChIKeyCHQRBCWXEDJLEC-UHFFFAOYSA-J
MW1335.71 g/mol
LogP10.43
Rot. Bonds

About tris(cobalt(2+));octakis(pyridine);tetraacetate;dihexafluorophosphate

tris(cobalt(2+));octakis(pyridine);tetraacetate;dihexafluorophosphate (PubChem CID 139059316) has the molecular formula C48H52Co3F12N8O8P2 and a molecular weight of 1335.71 g/mol. Its IUPAC name is tris(cobalt(2+));octakis(pyridine);tetraacetate;dihexafluorophosphate.

Molecular Properties

Compound Nametris(cobalt(2+));octakis(pyridine);tetraacetate;dihexafluorophosphate
PubChem CID139059316
Molecular FormulaC48H52Co3F12N8O8P2
Molecular Weight1335.71 g/mol
Exact Mass1335.12
IUPAC Nametris(cobalt(2+));octakis(pyridine);tetraacetate;dihexafluorophosphate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Co+2].[Co+2].[Co+2].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/8C5H5N.4C2H4O2.3Co.2F6P/c8*1-2-4-6-5-3-1;4*1-2(3)4;;;;2*1-7(2,3,4,5)6/h8*1-5H;4*1H3,(H,3,4);;;;;/q;;;;;;;;;;;;3*+2;2*-1/p-4
InChIKeyCHQRBCWXEDJLEC-UHFFFAOYSA-J
XLogP10.43
TPSA263.64 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001335.71
LogP ≤ 510.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(cobalt(2+));octakis(pyridine);tetraacetate;dihexafluorophosphate?
The IUPAC name of tris(cobalt(2+));octakis(pyridine);tetraacetate;dihexafluorophosphate (CID 139059316) is tris(cobalt(2+));octakis(pyridine);tetraacetate;dihexafluorophosphate.
What is the SMILES notation for tris(cobalt(2+));octakis(pyridine);tetraacetate;dihexafluorophosphate?
The canonical SMILES for tris(cobalt(2+));octakis(pyridine);tetraacetate;dihexafluorophosphate is CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Co+2].[Co+2].[Co+2].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.
What is the InChIKey of tris(cobalt(2+));octakis(pyridine);tetraacetate;dihexafluorophosphate?
The InChIKey is CHQRBCWXEDJLEC-UHFFFAOYSA-J. The full InChI is InChI=1S/8C5H5N.4C2H4O2.3Co.2F6P/c8*1-2-4-6-5-3-1;4*1-2(3)4;;;;2*1-7(2,3,4,5)6/h8*1-5H;4*1H3,(H,3,4);;;;;/q;;;;;;;;;;;;3*+2;2*-1/p-4.
What are the key properties of tris(cobalt(2+));octakis(pyridine);tetraacetate;dihexafluorophosphate?
tris(cobalt(2+));octakis(pyridine);tetraacetate;dihexafluorophosphate has a molecular weight of 1335.71 g/mol, XLogP of 10.43, 0 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tris(cobalt(2+));octakis(pyridine);tetraacetate;dihexafluorophosphate is sourced from PubChem (CID 139059316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).