nickel(2+);oxalate;bis(2-pyridin-2-ylpyridine);pentahydrate

C22H26N4NiO9 — CID 139061820

IUPACnickel(2+);oxalate;bis(2-pyridin-2-ylpyridine);pentahydrate
SMILESO.O.O.O.O.O=C([O-])C(=O)[O-].[Ni+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/2C10H8N2.C2H2O4.Ni.5H2O/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;3-1(4)2(5)6;;;;;;/h2*1-8H;(H,3,4)(H,5,6);;5*1H2/q;;;+2;;;;;/p-2
InChIKeyZJJFHOYFDCKQNN-UHFFFAOYSA-L
MW549.16 g/mol
LogP-3.35
Rot. Bonds2

About nickel(2+);oxalate;bis(2-pyridin-2-ylpyridine);pentahydrate

nickel(2+);oxalate;bis(2-pyridin-2-ylpyridine);pentahydrate (PubChem CID 139061820) has the molecular formula C22H26N4NiO9 and a molecular weight of 549.16 g/mol. Its IUPAC name is nickel(2+);oxalate;bis(2-pyridin-2-ylpyridine);pentahydrate.

Molecular Properties

Compound Namenickel(2+);oxalate;bis(2-pyridin-2-ylpyridine);pentahydrate
PubChem CID139061820
Molecular FormulaC22H26N4NiO9
Molecular Weight549.16 g/mol
Exact Mass548.11
IUPAC Namenickel(2+);oxalate;bis(2-pyridin-2-ylpyridine);pentahydrate
SMILESO.O.O.O.O.O=C([O-])C(=O)[O-].[Ni+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/2C10H8N2.C2H2O4.Ni.5H2O/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;3-1(4)2(5)6;;;;;;/h2*1-8H;(H,3,4)(H,5,6);;5*1H2/q;;;+2;;;;;/p-2
InChIKeyZJJFHOYFDCKQNN-UHFFFAOYSA-L
XLogP-3.35
TPSA289.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.16
LogP ≤ 5-3.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Tris(2,2a(2)-bipyridyl)dichlororuthenium(II) hexahydrate
CID 165340051
Tris(2,2'-bipyridine)nickel dichloride
CID 72193962
tris(2,2'-bipyridyl)dichlororuthenium(II) hexahydrate
CID 172897992
tris(2,2'-bipyridine)iron(II)
CID 6857601
tris(2,2'-bipyridine)ruthenium(II)
CID 44176403
Tris(2,2'-bipyridyl)ruthenium(II) dichloride
CID 44140593
bis(2,2'-bipyridyl)-trifluoroacetato-mercury(II)
CID 139055461
di-mu-trifluoroacetato-mu~3~-oxo-bis[(2,2'-bipyridine-kappa^2^N,N')(trifluoroacetato-kappaO)iron(III)]
CID 139058954
Bis(2,2'-bipyridine-kappa^2^N,N')(carbonato-kappa^2^O,O')cobalt(III) trifluoromethanesulfonate
CID 139072585
((2,2'-bipyridine)silver(i)(Trifluoroacetate))
CID 139160984
hexakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis(lanthanum(3+));bis(2-pyridin-2-ylpyridine)
CID 139173571
mu-aqua-mu-hydroxo-mu-acetato-kappa2-O1,O2-bis(2,2'-bipyridyl)dicopper(II) trifluoromethanesulfonate
CID 139197159

Frequently Asked Questions

What is the IUPAC name of nickel(2+);oxalate;bis(2-pyridin-2-ylpyridine);pentahydrate?
The IUPAC name of nickel(2+);oxalate;bis(2-pyridin-2-ylpyridine);pentahydrate (CID 139061820) is nickel(2+);oxalate;bis(2-pyridin-2-ylpyridine);pentahydrate.
What is the SMILES notation for nickel(2+);oxalate;bis(2-pyridin-2-ylpyridine);pentahydrate?
The canonical SMILES for nickel(2+);oxalate;bis(2-pyridin-2-ylpyridine);pentahydrate is O.O.O.O.O.O=C([O-])C(=O)[O-].[Ni+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of nickel(2+);oxalate;bis(2-pyridin-2-ylpyridine);pentahydrate?
The InChIKey is ZJJFHOYFDCKQNN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H8N2.C2H2O4.Ni.5H2O/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;3-1(4)2(5)6;;;;;;/h2*1-8H;(H,3,4)(H,5,6);;5*1H2/q;;;+2;;;;;/p-2.
What are the key properties of nickel(2+);oxalate;bis(2-pyridin-2-ylpyridine);pentahydrate?
nickel(2+);oxalate;bis(2-pyridin-2-ylpyridine);pentahydrate has a molecular weight of 549.16 g/mol, XLogP of -3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for nickel(2+);oxalate;bis(2-pyridin-2-ylpyridine);pentahydrate is sourced from PubChem (CID 139061820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).