bis(iron(3+));oxygen(2-);bis(2-pyridin-2-ylpyridine);tetrakis(2,2,2-trifluoroacetate)

C28H16F12Fe2N4O9 — CID 139058954

IUPACbis(iron(3+));oxygen(2-);bis(2-pyridin-2-ylpyridine);tetrakis(2,2,2-trifluoroacetate)
SMILESO=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[Fe+3].[Fe+3].[O-2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/2C10H8N2.4C2HF3O2.2Fe.O/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;4*3-2(4,5)1(6)7;;;/h2*1-8H;4*(H,6,7);;;/q;;;;;;2*+3;-2/p-4
InChIKeyJIJWNOJZUKAOTB-UHFFFAOYSA-J
MW892.12 g/mol
LogP1.36
Rot. Bonds2

About bis(iron(3+));oxygen(2-);bis(2-pyridin-2-ylpyridine);tetrakis(2,2,2-trifluoroacetate)

bis(iron(3+));oxygen(2-);bis(2-pyridin-2-ylpyridine);tetrakis(2,2,2-trifluoroacetate) (PubChem CID 139058954) has the molecular formula C28H16F12Fe2N4O9 and a molecular weight of 892.12 g/mol. Its IUPAC name is bis(iron(3+));oxygen(2-);bis(2-pyridin-2-ylpyridine);tetrakis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Namebis(iron(3+));oxygen(2-);bis(2-pyridin-2-ylpyridine);tetrakis(2,2,2-trifluoroacetate)
PubChem CID139058954
Molecular FormulaC28H16F12Fe2N4O9
Molecular Weight892.12 g/mol
Exact Mass891.94
IUPAC Namebis(iron(3+));oxygen(2-);bis(2-pyridin-2-ylpyridine);tetrakis(2,2,2-trifluoroacetate)
SMILESO=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[Fe+3].[Fe+3].[O-2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/2C10H8N2.4C2HF3O2.2Fe.O/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;4*3-2(4,5)1(6)7;;;/h2*1-8H;4*(H,6,7);;;/q;;;;;;2*+3;-2/p-4
InChIKeyJIJWNOJZUKAOTB-UHFFFAOYSA-J
XLogP1.36
TPSA240.58 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.12
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

tris(2,2'-bipyridine)iron(II)
CID 6857601
Bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;2-pyridin-2-ylpyridine
CID 170518302
Bis(palladium(2+));bis(2-pyridin-2-ylpyridine);bis(trifluoromethanesulfonate);dihydroxide
CID 139039543
Cobalt(2+);2-pyridin-2-yl-6-[3-(6-pyridin-2-yl-2-pyridinyl)propyl]pyridine;bis(trifluoromethanesulfonate)
CID 139042189
ZINC;bis(2-pyridin-2-ylpyridine);bis(trifluoromethanesulfonate)
CID 139048111
bis(2,2'-bipyridyl)-trifluoroacetato-mercury(II)
CID 139055461
Bis(2,2'-bipyridine-kappa^2^N,N')copper(I) trifluoromethanesulfonate
CID 139069240
Bis(2,2'-bipyridine-kappa^2^N,N')(carbonato-kappa^2^O,O')cobalt(III) trifluoromethanesulfonate
CID 139072585
[Mn2III,IV(O)2(terpy)2(CF3CO2)2](ClO4).CH3CN
CID 139132892
Platinum(2+);bis(pyridine);2-pyridin-2-ylpyridine;bis(trifluoromethanesulfonate)
CID 139140728
2,6-Dipyridin-2-ylpyridine;platinum(2+);pyridin-4-ylboronic acid;bis(trifluoromethanesulfonate)
CID 139155845
((2,2'-bipyridine)silver(i)(Trifluoroacetate))
CID 139160984

Frequently Asked Questions

What is the IUPAC name of bis(iron(3+));oxygen(2-);bis(2-pyridin-2-ylpyridine);tetrakis(2,2,2-trifluoroacetate)?
The IUPAC name of bis(iron(3+));oxygen(2-);bis(2-pyridin-2-ylpyridine);tetrakis(2,2,2-trifluoroacetate) (CID 139058954) is bis(iron(3+));oxygen(2-);bis(2-pyridin-2-ylpyridine);tetrakis(2,2,2-trifluoroacetate).
What is the SMILES notation for bis(iron(3+));oxygen(2-);bis(2-pyridin-2-ylpyridine);tetrakis(2,2,2-trifluoroacetate)?
The canonical SMILES for bis(iron(3+));oxygen(2-);bis(2-pyridin-2-ylpyridine);tetrakis(2,2,2-trifluoroacetate) is O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[Fe+3].[Fe+3].[O-2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of bis(iron(3+));oxygen(2-);bis(2-pyridin-2-ylpyridine);tetrakis(2,2,2-trifluoroacetate)?
The InChIKey is JIJWNOJZUKAOTB-UHFFFAOYSA-J. The full InChI is InChI=1S/2C10H8N2.4C2HF3O2.2Fe.O/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;4*3-2(4,5)1(6)7;;;/h2*1-8H;4*(H,6,7);;;/q;;;;;;2*+3;-2/p-4.
What are the key properties of bis(iron(3+));oxygen(2-);bis(2-pyridin-2-ylpyridine);tetrakis(2,2,2-trifluoroacetate)?
bis(iron(3+));oxygen(2-);bis(2-pyridin-2-ylpyridine);tetrakis(2,2,2-trifluoroacetate) has a molecular weight of 892.12 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(iron(3+));oxygen(2-);bis(2-pyridin-2-ylpyridine);tetrakis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 139058954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).