tetrakis(hydroxy(dipyridin-2-yl)methanolate);bis(iron(3+));dinitrate;tetrahydrate

C44H44Fe2N10O18 — CID 139065552

IUPACtetrakis(hydroxy(dipyridin-2-yl)methanolate);bis(iron(3+));dinitrate;tetrahydrate
SMILESO.O.O.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Fe+3].[Fe+3].[O-]C(O)(c1ccccn1)c1ccccn1.[O-]C(O)(c1ccccn1)c1ccccn1.[O-]C(O)(c1ccccn1)c1ccccn1.[O-]C(O)(c1ccccn1)c1ccccn1
InChIInChI=1S/4C11H9N2O2.2Fe.2NO3.4H2O/c4*14-11(15,9-5-1-3-7-12-9)10-6-2-4-8-13-10;;;2*2-1(3)4;;;;/h4*1-8,14H;;;;;4*1H2/q4*-1;2*+3;2*-1;;;;
InChIKeyRCXUYSZABQRBLM-UHFFFAOYSA-N
MW1112.58 g/mol
LogP-3.66
Rot. Bonds8

About tetrakis(hydroxy(dipyridin-2-yl)methanolate);bis(iron(3+));dinitrate;tetrahydrate

tetrakis(hydroxy(dipyridin-2-yl)methanolate);bis(iron(3+));dinitrate;tetrahydrate (PubChem CID 139065552) has the molecular formula C44H44Fe2N10O18 and a molecular weight of 1112.58 g/mol. Its IUPAC name is tetrakis(hydroxy(dipyridin-2-yl)methanolate);bis(iron(3+));dinitrate;tetrahydrate.

Molecular Properties

Compound Nametetrakis(hydroxy(dipyridin-2-yl)methanolate);bis(iron(3+));dinitrate;tetrahydrate
PubChem CID139065552
Molecular FormulaC44H44Fe2N10O18
Molecular Weight1112.58 g/mol
Exact Mass1112.15
IUPAC Nametetrakis(hydroxy(dipyridin-2-yl)methanolate);bis(iron(3+));dinitrate;tetrahydrate
SMILESO.O.O.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Fe+3].[Fe+3].[O-]C(O)(c1ccccn1)c1ccccn1.[O-]C(O)(c1ccccn1)c1ccccn1.[O-]C(O)(c1ccccn1)c1ccccn1.[O-]C(O)(c1ccccn1)c1ccccn1
InChIInChI=1S/4C11H9N2O2.2Fe.2NO3.4H2O/c4*14-11(15,9-5-1-3-7-12-9)10-6-2-4-8-13-10;;;2*2-1(3)4;;;;/h4*1-8,14H;;;;;4*1H2/q4*-1;2*+3;2*-1;;;;
InChIKeyRCXUYSZABQRBLM-UHFFFAOYSA-N
XLogP-3.66
TPSA534.68 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds8
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001112.58
LogP ≤ 5-3.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Bis(di-2-pyridyl-1-hydroxymethoxy)cobalt(III) Perchlorate Trihydrate
CID 139055892
Bis(mu~2~-hydroxydi-2-pyridylmethanolato-kappa^4^N,O:O,N')bis[(pyridine-kappaN)copper(II)] bis(perchlorate)
CID 139071977
Bis(di-2-pyridylmethanediol-kappa^3^N,O,N')nickel(II) dinitrate
CID 139076627
(5) Ti(Opy)2(Obut)2
CID 139128835
tetracopper;tetrakis((NE,2Z)-N-(1-pyridin-2-ylethylidene)pyridine-2-carbohydrazonate);tetranitrate;dihydrate
CID 139130329
Octacopper;tetrakis(dipyridin-2-ylmethanediolate);tetrakis(pyridin-2-ol);tetraacetate;tetraperchlorate;tetrahydrate
CID 139134227
Tetrakis(dipyridin-2-ylmethanediolate);manganese;octakis(oxygen(2-));propanoate;bis(terbium(3+));dinitrate
CID 139144144
Tetrakis(dipyridin-2-ylmethanediolate);bis(gadolinium(3+));manganese;octakis(oxygen(2-));propanoate;tetranitrate
CID 139144145
Tetrakis(dipyridin-2-ylmethanediolate);bis(dysprosium(3+));manganese;hexakis(oxygen(2-));propanoate;dihydroxide;dinitrate
CID 139144209
Tetrakis(dipyridin-2-ylmethanediolate);bis(manganese(2+));tetrakis(manganese(3+));bis(oxygen(2-));tetrakis(pyridine);tetranitrate
CID 139144210
Hexakis(dichloromethane);tetrakis(nickel(2+));octakis(pyridin-2-ylmethanol);octachloride
CID 139150637
Copper;bis(dipyridin-2-ylmethanediol);dinitrate;hydrate
CID 139155385

Frequently Asked Questions

What is the IUPAC name of tetrakis(hydroxy(dipyridin-2-yl)methanolate);bis(iron(3+));dinitrate;tetrahydrate?
The IUPAC name of tetrakis(hydroxy(dipyridin-2-yl)methanolate);bis(iron(3+));dinitrate;tetrahydrate (CID 139065552) is tetrakis(hydroxy(dipyridin-2-yl)methanolate);bis(iron(3+));dinitrate;tetrahydrate.
What is the SMILES notation for tetrakis(hydroxy(dipyridin-2-yl)methanolate);bis(iron(3+));dinitrate;tetrahydrate?
The canonical SMILES for tetrakis(hydroxy(dipyridin-2-yl)methanolate);bis(iron(3+));dinitrate;tetrahydrate is O.O.O.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Fe+3].[Fe+3].[O-]C(O)(c1ccccn1)c1ccccn1.[O-]C(O)(c1ccccn1)c1ccccn1.[O-]C(O)(c1ccccn1)c1ccccn1.[O-]C(O)(c1ccccn1)c1ccccn1.
What is the InChIKey of tetrakis(hydroxy(dipyridin-2-yl)methanolate);bis(iron(3+));dinitrate;tetrahydrate?
The InChIKey is RCXUYSZABQRBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/4C11H9N2O2.2Fe.2NO3.4H2O/c4*14-11(15,9-5-1-3-7-12-9)10-6-2-4-8-13-10;;;2*2-1(3)4;;;;/h4*1-8,14H;;;;;4*1H2/q4*-1;2*+3;2*-1;;;;.
What are the key properties of tetrakis(hydroxy(dipyridin-2-yl)methanolate);bis(iron(3+));dinitrate;tetrahydrate?
tetrakis(hydroxy(dipyridin-2-yl)methanolate);bis(iron(3+));dinitrate;tetrahydrate has a molecular weight of 1112.58 g/mol, XLogP of -3.66, 8 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(hydroxy(dipyridin-2-yl)methanolate);bis(iron(3+));dinitrate;tetrahydrate is sourced from PubChem (CID 139065552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).