carbon monoxide;dipyridin-2-ylmethanediol;methanol;nickel(2+);pyridine-2,5-dicarboxylate

C20H17N3NiO8 — CID 139197177

IUPACcarbon monoxide;dipyridin-2-ylmethanediol;methanol;nickel(2+);pyridine-2,5-dicarboxylate
SMILESCO.O=C([O-])c1ccc(C(=O)[O-])nc1.OC(O)(c1ccccn1)c1ccccn1.[C-]#[O+].[Ni+2]
InChIInChI=1S/C11H10N2O2.C7H5NO4.CH4O.CO.Ni/c14-11(15,9-5-1-3-7-12-9)10-6-2-4-8-13-10;9-6(10)4-1-2-5(7(11)12)8-3-4;2*1-2;/h1-8,14-15H;1-3H,(H,9,10)(H,11,12);2H,1H3;;/q;;;;+2/p-2
InChIKeyQLONTOJWEDRJOG-UHFFFAOYSA-L
MW486.06 g/mol
LogP-1.96
Rot. Bonds4

About carbon monoxide;dipyridin-2-ylmethanediol;methanol;nickel(2+);pyridine-2,5-dicarboxylate

carbon monoxide;dipyridin-2-ylmethanediol;methanol;nickel(2+);pyridine-2,5-dicarboxylate (PubChem CID 139197177) has the molecular formula C20H17N3NiO8 and a molecular weight of 486.06 g/mol. Its IUPAC name is carbon monoxide;dipyridin-2-ylmethanediol;methanol;nickel(2+);pyridine-2,5-dicarboxylate.

Molecular Properties

Compound Namecarbon monoxide;dipyridin-2-ylmethanediol;methanol;nickel(2+);pyridine-2,5-dicarboxylate
PubChem CID139197177
Molecular FormulaC20H17N3NiO8
Molecular Weight486.06 g/mol
Exact Mass485.04
IUPAC Namecarbon monoxide;dipyridin-2-ylmethanediol;methanol;nickel(2+);pyridine-2,5-dicarboxylate
SMILESCO.O=C([O-])c1ccc(C(=O)[O-])nc1.OC(O)(c1ccccn1)c1ccccn1.[C-]#[O+].[Ni+2]
InChIInChI=1S/C11H10N2O2.C7H5NO4.CH4O.CO.Ni/c14-11(15,9-5-1-3-7-12-9)10-6-2-4-8-13-10;9-6(10)4-1-2-5(7(11)12)8-3-4;2*1-2;/h1-8,14-15H;1-3H,(H,9,10)(H,11,12);2H,1H3;;/q;;;;+2/p-2
InChIKeyQLONTOJWEDRJOG-UHFFFAOYSA-L
XLogP-1.96
TPSA199.52 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.06
LogP ≤ 5-1.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Tris(5-butylpyridine-2-carboxylic acid);iron
CID 91867238
Nickel(2+);bis(piperazin-1-ium);bis(pyridine-2,5-dicarboxylate);hydrate
CID 139043794
Tris(5-butylpyridine-2-carboxylate);iron(3+)
CID 139058692
Bis(dimethylammonium) bis(pyridine-2,5-dicarboxylato)copper(II)
CID 139070969
Sesqui(piperazinediium) (5-carboxypyridine-2-carboxylato)bis(pyridine-2,5-dicarboxylato)cadmate(II) trihydrate
CID 139073794
Bis(di-2-pyridylmethanediol-kappa^3^N,O,N')nickel(II) dibenzoate
CID 139079602
Bis(mu-hydroxido-kappa^2^O:O)bis[bis(5-carboxypyridine-2-carboxylato-kappa^2^N,O^2^)iron(III)] dihydrate
CID 139086153
Bis(pyridine-2-carboxylato-5-carboxylic acid-N,O)-bis(N,N-dimethylformamide-O)-zinc(II)
CID 139146694
Copper;bis(6-(hydroxymethyl)pyridine-3-carboxylic acid);dinitrate;dihydrate
CID 139200216
Copper;dipyridin-2-ylmethanediol;pyridine-2,5-dicarboxylate;hydrate
CID 139200537
Copper bis(6-(5-carboxy-2-pyridinyl)pyridine-3-carboxylate)
CID 168307437
Tetra(2,4-pyridinedicarboxylate)terazinc(II) octa-hydtate
CID 168308578

Frequently Asked Questions

What is the IUPAC name of carbon monoxide;dipyridin-2-ylmethanediol;methanol;nickel(2+);pyridine-2,5-dicarboxylate?
The IUPAC name of carbon monoxide;dipyridin-2-ylmethanediol;methanol;nickel(2+);pyridine-2,5-dicarboxylate (CID 139197177) is carbon monoxide;dipyridin-2-ylmethanediol;methanol;nickel(2+);pyridine-2,5-dicarboxylate.
What is the SMILES notation for carbon monoxide;dipyridin-2-ylmethanediol;methanol;nickel(2+);pyridine-2,5-dicarboxylate?
The canonical SMILES for carbon monoxide;dipyridin-2-ylmethanediol;methanol;nickel(2+);pyridine-2,5-dicarboxylate is CO.O=C([O-])c1ccc(C(=O)[O-])nc1.OC(O)(c1ccccn1)c1ccccn1.[C-]#[O+].[Ni+2].
What is the InChIKey of carbon monoxide;dipyridin-2-ylmethanediol;methanol;nickel(2+);pyridine-2,5-dicarboxylate?
The InChIKey is QLONTOJWEDRJOG-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H10N2O2.C7H5NO4.CH4O.CO.Ni/c14-11(15,9-5-1-3-7-12-9)10-6-2-4-8-13-10;9-6(10)4-1-2-5(7(11)12)8-3-4;2*1-2;/h1-8,14-15H;1-3H,(H,9,10)(H,11,12);2H,1H3;;/q;;;;+2/p-2.
What are the key properties of carbon monoxide;dipyridin-2-ylmethanediol;methanol;nickel(2+);pyridine-2,5-dicarboxylate?
carbon monoxide;dipyridin-2-ylmethanediol;methanol;nickel(2+);pyridine-2,5-dicarboxylate has a molecular weight of 486.06 g/mol, XLogP of -1.96, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;dipyridin-2-ylmethanediol;methanol;nickel(2+);pyridine-2,5-dicarboxylate is sourced from PubChem (CID 139197177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).