octakis(2,6-bis(1H-pyrazol-3-yl)pyridine);tetrakis(iron(2+));methanol;terephthalate;tetrahydrate

C128H128Fe4N40O28 — CID 139169610

IUPACoctakis(2,6-bis(1H-pyrazol-3-yl)pyridine);tetrakis(iron(2+));methanol;terephthalate;tetrahydrate
SMILESCO.CO.CO.CO.CO.CO.CO.CO.O.O.O.O.O=C([O-])c1ccc(C(=O)[O-])cc1.O=C([O-])c1ccc(C(=O)[O-])cc1.O=C([O-])c1ccc(C(=O)[O-])cc1.O=C([O-])c1ccc(C(=O)[O-])cc1.[Fe+2].[Fe+2].[Fe+2].[Fe+2].c1cc(-c2cc[nH]n2)nc(-c2cc[nH]n2)c1.c1cc(-c2cc[nH]n2)nc(-c2cc[nH]n2)c1.c1cc(-c2cc[nH]n2)nc(-c2cc[nH]n2)c1.c1cc(-c2cc[nH]n2)nc(-c2cc[nH]n2)c1.c1cc(-c2cc[nH]n2)nc(-c2cc[nH]n2)c1.c1cc(-c2cc[nH]n2)nc(-c2cc[nH]n2)c1.c1cc(-c2cc[nH]n2)nc(-c2cc[nH]n2)c1.c1cc(-c2cc[nH]n2)nc(-c2cc[nH]n2)c1
InChIInChI=1S/8C11H9N5.4C8H6O4.8CH4O.4Fe.4H2O/c8*1-2-8(10-4-6-12-15-10)14-9(3-1)11-5-7-13-16-11;4*9-7(10)5-1-2-6(4-3-5)8(11)12;8*1-2;;;;;;;;/h8*1-7H,(H,12,15)(H,13,16);4*1-4H,(H,9,10)(H,11,12);8*2H,1H3;;;;;4*1H2/q;;;;;;;;;;;;;;;;;;;;4*+2;;;;/p-8
InChIKeyHHFRJWPETJAJJF-UHFFFAOYSA-F
MW2898.06 g/mol
LogP2.11
Rot. Bonds24

About octakis(2,6-bis(1H-pyrazol-3-yl)pyridine);tetrakis(iron(2+));methanol;terephthalate;tetrahydrate

octakis(2,6-bis(1H-pyrazol-3-yl)pyridine);tetrakis(iron(2+));methanol;terephthalate;tetrahydrate (PubChem CID 139169610) has the molecular formula C128H128Fe4N40O28 and a molecular weight of 2898.06 g/mol. Its IUPAC name is octakis(2,6-bis(1H-pyrazol-3-yl)pyridine);tetrakis(iron(2+));methanol;terephthalate;tetrahydrate.

Molecular Properties

Compound Nameoctakis(2,6-bis(1H-pyrazol-3-yl)pyridine);tetrakis(iron(2+));methanol;terephthalate;tetrahydrate
PubChem CID139169610
Molecular FormulaC128H128Fe4N40O28
Molecular Weight2898.06 g/mol
Exact Mass2896.72
IUPAC Nameoctakis(2,6-bis(1H-pyrazol-3-yl)pyridine);tetrakis(iron(2+));methanol;terephthalate;tetrahydrate
SMILESCO.CO.CO.CO.CO.CO.CO.CO.O.O.O.O.O=C([O-])c1ccc(C(=O)[O-])cc1.O=C([O-])c1ccc(C(=O)[O-])cc1.O=C([O-])c1ccc(C(=O)[O-])cc1.O=C([O-])c1ccc(C(=O)[O-])cc1.[Fe+2].[Fe+2].[Fe+2].[Fe+2].c1cc(-c2cc[nH]n2)nc(-c2cc[nH]n2)c1.c1cc(-c2cc[nH]n2)nc(-c2cc[nH]n2)c1.c1cc(-c2cc[nH]n2)nc(-c2cc[nH]n2)c1.c1cc(-c2cc[nH]n2)nc(-c2cc[nH]n2)c1.c1cc(-c2cc[nH]n2)nc(-c2cc[nH]n2)c1.c1cc(-c2cc[nH]n2)nc(-c2cc[nH]n2)c1.c1cc(-c2cc[nH]n2)nc(-c2cc[nH]n2)c1.c1cc(-c2cc[nH]n2)nc(-c2cc[nH]n2)c1
InChIInChI=1S/8C11H9N5.4C8H6O4.8CH4O.4Fe.4H2O/c8*1-2-8(10-4-6-12-15-10)14-9(3-1)11-5-7-13-16-11;4*9-7(10)5-1-2-6(4-3-5)8(11)12;8*1-2;;;;;;;;/h8*1-7H,(H,12,15)(H,13,16);4*1-4H,(H,9,10)(H,11,12);8*2H,1H3;;;;;4*1H2/q;;;;;;;;;;;;;;;;;;;;4*+2;;;;/p-8
InChIKeyHHFRJWPETJAJJF-UHFFFAOYSA-F
XLogP2.11
TPSA1170.88 Ų
H-Bond Donors24
H-Bond Acceptors48
Rotatable Bonds24
Heavy Atoms200
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002898.06
LogP ≤ 52.11
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1048

Computed Properties (RDKit)

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

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Related Compounds

bis(2,6-dipyridin-2-ylpyridine);hexakis(4-iodobenzoate);bis(ytterbium(3+));dihydrate
CID 139203194
terephthalate;vanadium(4+)
CID 157213578
copper;2,6-dipyridin-2-ylpyridine;diacetate;hydrate
CID 139207056
dilithium;terephthalate
CID 14361651
dipotassium;terephthalate
CID 25981
tetrakis(3-[6-(3-carboxylatophenyl)-2-pyridinyl]benzoate);tetrakis(molybdenum(3+));bis(oxygen(2-))
CID 139115032
benzoate tetrahydrate
CID 18510013
4-[2-(3-methylphenyl)-6-pyridin-2-yl-4-pyridinyl]benzoate
CID 102480222
azanium;sodium;terephthalate
CID 18352242
tetrasodium;3-[6-[6-(5,6-dicarboxylato-1,2,4-triazin-3-yl)-2-pyridinyl]-2-pyridinyl]-1,2,4-triazine-5,6-dicarboxylate
CID 135031846
copper;bis(3-methoxybenzoate);2-pyridin-2-ylpyridine;hydrate
CID 139080745
disodium;4-(4-carboxylatophenyl)benzoate;hydrate
CID 139638237

Frequently Asked Questions

What is the IUPAC name of octakis(2,6-bis(1H-pyrazol-3-yl)pyridine);tetrakis(iron(2+));methanol;terephthalate;tetrahydrate?
The IUPAC name of octakis(2,6-bis(1H-pyrazol-3-yl)pyridine);tetrakis(iron(2+));methanol;terephthalate;tetrahydrate (CID 139169610) is octakis(2,6-bis(1H-pyrazol-3-yl)pyridine);tetrakis(iron(2+));methanol;terephthalate;tetrahydrate.
What is the SMILES notation for octakis(2,6-bis(1H-pyrazol-3-yl)pyridine);tetrakis(iron(2+));methanol;terephthalate;tetrahydrate?
The canonical SMILES for octakis(2,6-bis(1H-pyrazol-3-yl)pyridine);tetrakis(iron(2+));methanol;terephthalate;tetrahydrate is CO.CO.CO.CO.CO.CO.CO.CO.O.O.O.O.O=C([O-])c1ccc(C(=O)[O-])cc1.O=C([O-])c1ccc(C(=O)[O-])cc1.O=C([O-])c1ccc(C(=O)[O-])cc1.O=C([O-])c1ccc(C(=O)[O-])cc1.[Fe+2].[Fe+2].[Fe+2].[Fe+2].c1cc(-c2cc[nH]n2)nc(-c2cc[nH]n2)c1.c1cc(-c2cc[nH]n2)nc(-c2cc[nH]n2)c1.c1cc(-c2cc[nH]n2)nc(-c2cc[nH]n2)c1.c1cc(-c2cc[nH]n2)nc(-c2cc[nH]n2)c1.c1cc(-c2cc[nH]n2)nc(-c2cc[nH]n2)c1.c1cc(-c2cc[nH]n2)nc(-c2cc[nH]n2)c1.c1cc(-c2cc[nH]n2)nc(-c2cc[nH]n2)c1.c1cc(-c2cc[nH]n2)nc(-c2cc[nH]n2)c1.
What is the InChIKey of octakis(2,6-bis(1H-pyrazol-3-yl)pyridine);tetrakis(iron(2+));methanol;terephthalate;tetrahydrate?
The InChIKey is HHFRJWPETJAJJF-UHFFFAOYSA-F. The full InChI is InChI=1S/8C11H9N5.4C8H6O4.8CH4O.4Fe.4H2O/c8*1-2-8(10-4-6-12-15-10)14-9(3-1)11-5-7-13-16-11;4*9-7(10)5-1-2-6(4-3-5)8(11)12;8*1-2;;;;;;;;/h8*1-7H,(H,12,15)(H,13,16);4*1-4H,(H,9,10)(H,11,12);8*2H,1H3;;;;;4*1H2/q;;;;;;;;;;;;;;;;;;;;4*+2;;;;/p-8.
What are the key properties of octakis(2,6-bis(1H-pyrazol-3-yl)pyridine);tetrakis(iron(2+));methanol;terephthalate;tetrahydrate?
octakis(2,6-bis(1H-pyrazol-3-yl)pyridine);tetrakis(iron(2+));methanol;terephthalate;tetrahydrate has a molecular weight of 2898.06 g/mol, XLogP of 2.11, 24 rotatable bonds, 24 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for octakis(2,6-bis(1H-pyrazol-3-yl)pyridine);tetrakis(iron(2+));methanol;terephthalate;tetrahydrate is sourced from PubChem (CID 139169610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).