tetrakis(iron(3+));tetrakis((Z)-4-oxopent-2-en-2-olate);tetrakis(pyridine-2,6-dicarboxylate)

C48H40Fe4N4O24 — CID 139064669

IUPACtetrakis(iron(3+));tetrakis((Z)-4-oxopent-2-en-2-olate);tetrakis(pyridine-2,6-dicarboxylate)
SMILESCC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Fe+3].[Fe+3].[Fe+3].[Fe+3]
InChIInChI=1S/4C7H5NO4.4C5H8O2.4Fe/c4*9-6(10)4-2-1-3-5(8-4)7(11)12;4*1-4(6)3-5(2)7;;;;/h4*1-3H,(H,9,10)(H,11,12);4*3,6H,1-2H3;;;;/q;;;;;;;;4*+3/p-12/b;;;;4*4-3-;;;;
InChIKeyOPHRRLXWAUXCPL-IWOQRIGNSA-B
MW1280.23 g/mol
LogP-9.42
Rot. Bonds12

About tetrakis(iron(3+));tetrakis((Z)-4-oxopent-2-en-2-olate);tetrakis(pyridine-2,6-dicarboxylate)

tetrakis(iron(3+));tetrakis((Z)-4-oxopent-2-en-2-olate);tetrakis(pyridine-2,6-dicarboxylate) (PubChem CID 139064669) has the molecular formula C48H40Fe4N4O24 and a molecular weight of 1280.23 g/mol. Its IUPAC name is tetrakis(iron(3+));tetrakis((Z)-4-oxopent-2-en-2-olate);tetrakis(pyridine-2,6-dicarboxylate).

Molecular Properties

Compound Nametetrakis(iron(3+));tetrakis((Z)-4-oxopent-2-en-2-olate);tetrakis(pyridine-2,6-dicarboxylate)
PubChem CID139064669
Molecular FormulaC48H40Fe4N4O24
Molecular Weight1280.23 g/mol
Exact Mass1279.94
IUPAC Nametetrakis(iron(3+));tetrakis((Z)-4-oxopent-2-en-2-olate);tetrakis(pyridine-2,6-dicarboxylate)
SMILESCC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Fe+3].[Fe+3].[Fe+3].[Fe+3]
InChIInChI=1S/4C7H5NO4.4C5H8O2.4Fe/c4*9-6(10)4-2-1-3-5(8-4)7(11)12;4*1-4(6)3-5(2)7;;;;/h4*1-3H,(H,9,10)(H,11,12);4*3,6H,1-2H3;;;;/q;;;;;;;;4*+3/p-12/b;;;;4*4-3-;;;;
InChIKeyOPHRRLXWAUXCPL-IWOQRIGNSA-B
XLogP-9.42
TPSA533.12 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds12
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001280.23
LogP ≤ 5-9.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Tris(guanidinium) tris(pyridine-2,6-dicarboxylato-kappa^3^O,N,O)cerate(III) trihydrate
CID 139070499
Piperazinediium bis[bis(pyridine-2,6-dicarboxylato)ferrate(III)] monohydrate
CID 139073635
Butane-1,4-diammonium bis(pyridine-2,6-dicarboxylato)cuprate(II) trihydrate
CID 139074647
Bis(6'-carboxy-2,2'-bipyridine-6-carboxylato-kappa^3^N,N',O^6^)nickel(II) tetrahydrate
CID 139076190
Tetrakis(picolinato-kappa^2^N,O)zirconium(IV) dihydrate
CID 139082006
(2,2'-Bipyridine-6,6'-dicarboxylato-kappa^3^N,N',O^6^)(6'-carboxy-2,2'-bipyridine-6-carboxylato-kappa^3^N,N',O^6^)rhodium(III)
CID 139083265
Bis(guanidinium) tris(pyridine-2,6-dicarboxylato-kappa^3^O^2^,N,O^6^)zirconate(II) tetrahydrate
CID 139083394
(2,2'-Bipyridine-6,6'-dicarboxylato-kappa^3^N,N',O^6^)(6'-carboxy-2,2'-bipyridine-6-carboxylato-kappa^3^N,N',O^6^)cobalt(III)
CID 139083422
Dianilinium bis(pyridine-2,6-dicarboxylato-kappa^3^O^2^,N,O^6^)cuprate(II) hexahydrate
CID 139084359
Oxygen(2-);hexakis(pyridine);bis(pyridine-2,6-dicarboxylate);bis(vanadium)
CID 139115089
bis(N,N-dimethylformamide);bis(iron(3+));oxygen(2-);tetrakis(pyridine-2-carboxylate)
CID 139120421
Bis(6-[[11-[(6-carboxylato-2-pyridinyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]methyl]pyridine-2-carboxylate);bis(europium(3+));dihexafluorophosphate;pentahydrate
CID 139123854

Frequently Asked Questions

What is the IUPAC name of tetrakis(iron(3+));tetrakis((Z)-4-oxopent-2-en-2-olate);tetrakis(pyridine-2,6-dicarboxylate)?
The IUPAC name of tetrakis(iron(3+));tetrakis((Z)-4-oxopent-2-en-2-olate);tetrakis(pyridine-2,6-dicarboxylate) (CID 139064669) is tetrakis(iron(3+));tetrakis((Z)-4-oxopent-2-en-2-olate);tetrakis(pyridine-2,6-dicarboxylate).
What is the SMILES notation for tetrakis(iron(3+));tetrakis((Z)-4-oxopent-2-en-2-olate);tetrakis(pyridine-2,6-dicarboxylate)?
The canonical SMILES for tetrakis(iron(3+));tetrakis((Z)-4-oxopent-2-en-2-olate);tetrakis(pyridine-2,6-dicarboxylate) is CC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Fe+3].[Fe+3].[Fe+3].[Fe+3].
What is the InChIKey of tetrakis(iron(3+));tetrakis((Z)-4-oxopent-2-en-2-olate);tetrakis(pyridine-2,6-dicarboxylate)?
The InChIKey is OPHRRLXWAUXCPL-IWOQRIGNSA-B. The full InChI is InChI=1S/4C7H5NO4.4C5H8O2.4Fe/c4*9-6(10)4-2-1-3-5(8-4)7(11)12;4*1-4(6)3-5(2)7;;;;/h4*1-3H,(H,9,10)(H,11,12);4*3,6H,1-2H3;;;;/q;;;;;;;;4*+3/p-12/b;;;;4*4-3-;;;;.
What are the key properties of tetrakis(iron(3+));tetrakis((Z)-4-oxopent-2-en-2-olate);tetrakis(pyridine-2,6-dicarboxylate)?
tetrakis(iron(3+));tetrakis((Z)-4-oxopent-2-en-2-olate);tetrakis(pyridine-2,6-dicarboxylate) has a molecular weight of 1280.23 g/mol, XLogP of -9.42, 12 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(iron(3+));tetrakis((Z)-4-oxopent-2-en-2-olate);tetrakis(pyridine-2,6-dicarboxylate) is sourced from PubChem (CID 139064669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).