tetrakis(cobalt(3+));tetrakis(oxygen(2-));tetrakis(pyridine);bis(2,2,2-trifluoroacetate);diacetate

C28H26Co4F6N4O12 — CID 139049866

IUPACtetrakis(cobalt(3+));tetrakis(oxygen(2-));tetrakis(pyridine);bis(2,2,2-trifluoroacetate);diacetate
SMILESCC(=O)[O-].CC(=O)[O-].O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[Co+3].[Co+3].[Co+3].[Co+3].[O-2].[O-2].[O-2].[O-2].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/4C5H5N.2C2HF3O2.2C2H4O2.4Co.4O/c4*1-2-4-6-5-3-1;2*3-2(4,5)1(6)7;2*1-2(3)4;;;;;;;;/h4*1-5H;2*(H,6,7);2*1H3,(H,3,4);;;;;;;;/q;;;;;;;;4*+3;4*-2/p-4
InChIKeyWWUNIVWPAPXDJQ-UHFFFAOYSA-J
MW960.25 g/mol
LogP-0.05
Rot. Bonds

About tetrakis(cobalt(3+));tetrakis(oxygen(2-));tetrakis(pyridine);bis(2,2,2-trifluoroacetate);diacetate

tetrakis(cobalt(3+));tetrakis(oxygen(2-));tetrakis(pyridine);bis(2,2,2-trifluoroacetate);diacetate (PubChem CID 139049866) has the molecular formula C28H26Co4F6N4O12 and a molecular weight of 960.25 g/mol. Its IUPAC name is tetrakis(cobalt(3+));tetrakis(oxygen(2-));tetrakis(pyridine);bis(2,2,2-trifluoroacetate);diacetate.

Molecular Properties

Compound Nametetrakis(cobalt(3+));tetrakis(oxygen(2-));tetrakis(pyridine);bis(2,2,2-trifluoroacetate);diacetate
PubChem CID139049866
Molecular FormulaC28H26Co4F6N4O12
Molecular Weight960.25 g/mol
Exact Mass959.88
IUPAC Nametetrakis(cobalt(3+));tetrakis(oxygen(2-));tetrakis(pyridine);bis(2,2,2-trifluoroacetate);diacetate
SMILESCC(=O)[O-].CC(=O)[O-].O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[Co+3].[Co+3].[Co+3].[Co+3].[O-2].[O-2].[O-2].[O-2].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/4C5H5N.2C2HF3O2.2C2H4O2.4Co.4O/c4*1-2-4-6-5-3-1;2*3-2(4,5)1(6)7;2*1-2(3)4;;;;;;;;/h4*1-5H;2*(H,6,7);2*1H3,(H,3,4);;;;;;;;/q;;;;;;;;4*+3;4*-2/p-4
InChIKeyWWUNIVWPAPXDJQ-UHFFFAOYSA-J
XLogP-0.05
TPSA326.08 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500960.25
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of tetrakis(cobalt(3+));tetrakis(oxygen(2-));tetrakis(pyridine);bis(2,2,2-trifluoroacetate);diacetate?
The IUPAC name of tetrakis(cobalt(3+));tetrakis(oxygen(2-));tetrakis(pyridine);bis(2,2,2-trifluoroacetate);diacetate (CID 139049866) is tetrakis(cobalt(3+));tetrakis(oxygen(2-));tetrakis(pyridine);bis(2,2,2-trifluoroacetate);diacetate.
What is the SMILES notation for tetrakis(cobalt(3+));tetrakis(oxygen(2-));tetrakis(pyridine);bis(2,2,2-trifluoroacetate);diacetate?
The canonical SMILES for tetrakis(cobalt(3+));tetrakis(oxygen(2-));tetrakis(pyridine);bis(2,2,2-trifluoroacetate);diacetate is CC(=O)[O-].CC(=O)[O-].O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[Co+3].[Co+3].[Co+3].[Co+3].[O-2].[O-2].[O-2].[O-2].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.
What is the InChIKey of tetrakis(cobalt(3+));tetrakis(oxygen(2-));tetrakis(pyridine);bis(2,2,2-trifluoroacetate);diacetate?
The InChIKey is WWUNIVWPAPXDJQ-UHFFFAOYSA-J. The full InChI is InChI=1S/4C5H5N.2C2HF3O2.2C2H4O2.4Co.4O/c4*1-2-4-6-5-3-1;2*3-2(4,5)1(6)7;2*1-2(3)4;;;;;;;;/h4*1-5H;2*(H,6,7);2*1H3,(H,3,4);;;;;;;;/q;;;;;;;;4*+3;4*-2/p-4.
What are the key properties of tetrakis(cobalt(3+));tetrakis(oxygen(2-));tetrakis(pyridine);bis(2,2,2-trifluoroacetate);diacetate?
tetrakis(cobalt(3+));tetrakis(oxygen(2-));tetrakis(pyridine);bis(2,2,2-trifluoroacetate);diacetate has a molecular weight of 960.25 g/mol, XLogP of -0.05, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(cobalt(3+));tetrakis(oxygen(2-));tetrakis(pyridine);bis(2,2,2-trifluoroacetate);diacetate is sourced from PubChem (CID 139049866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).