bis(nickel(3+));niobium(3+);oxalate;oxygen(2-);hexakis(2-pyridin-2-ylpyridine);chloride;dodecahydrate

C66H72ClN12NbNi2O25 — CID 139150431

IUPACbis(nickel(3+));niobium(3+);oxalate;oxygen(2-);hexakis(2-pyridin-2-ylpyridine);chloride;dodecahydrate
SMILESO.O.O.O.O.O.O.O.O.O.O.O.O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].[Cl-].[Nb+3].[Ni+3].[Ni+3].[O-2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/6C10H8N2.3C2H2O4.ClH.Nb.2Ni.12H2O.O/c6*1-3-7-11-9(5-1)10-6-2-4-8-12-10;3*3-1(4)2(5)6;;;;;;;;;;;;;;;;;/h6*1-8H;3*(H,3,4)(H,5,6);1H;;;;12*1H2;/q;;;;;;;;;;3*+3;;;;;;;;;;;;;-2/p-7
InChIKeyGPJMVVBOUAQKIT-UHFFFAOYSA-G
MW1679.11 g/mol
LogP-10.70
Rot. Bonds6

About bis(nickel(3+));niobium(3+);oxalate;oxygen(2-);hexakis(2-pyridin-2-ylpyridine);chloride;dodecahydrate

bis(nickel(3+));niobium(3+);oxalate;oxygen(2-);hexakis(2-pyridin-2-ylpyridine);chloride;dodecahydrate (PubChem CID 139150431) has the molecular formula C66H72ClN12NbNi2O25 and a molecular weight of 1679.11 g/mol. Its IUPAC name is bis(nickel(3+));niobium(3+);oxalate;oxygen(2-);hexakis(2-pyridin-2-ylpyridine);chloride;dodecahydrate.

Molecular Properties

Compound Namebis(nickel(3+));niobium(3+);oxalate;oxygen(2-);hexakis(2-pyridin-2-ylpyridine);chloride;dodecahydrate
PubChem CID139150431
Molecular FormulaC66H72ClN12NbNi2O25
Molecular Weight1679.11 g/mol
Exact Mass1676.22
IUPAC Namebis(nickel(3+));niobium(3+);oxalate;oxygen(2-);hexakis(2-pyridin-2-ylpyridine);chloride;dodecahydrate
SMILESO.O.O.O.O.O.O.O.O.O.O.O.O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].[Cl-].[Nb+3].[Ni+3].[Ni+3].[O-2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/6C10H8N2.3C2H2O4.ClH.Nb.2Ni.12H2O.O/c6*1-3-7-11-9(5-1)10-6-2-4-8-12-10;3*3-1(4)2(5)6;;;;;;;;;;;;;;;;;/h6*1-8H;3*(H,3,4)(H,5,6);1H;;;;12*1H2;/q;;;;;;;;;;3*+3;;;;;;;;;;;;;-2/p-7
InChIKeyGPJMVVBOUAQKIT-UHFFFAOYSA-G
XLogP-10.70
TPSA801.96 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds6
Heavy Atoms107
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001679.11
LogP ≤ 5-10.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

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'-bipyridyl-N,N')iron(II) diperchlorate
CID 139057872
Tris(2,2'-bipyridine)diperchloratoruthenium
CID 139144531
dizinc;bis(N'-[(Z)-[amino-(6-pyridin-2-yl-2-pyridinyl)methylidene]amino]-6-pyridin-2-ylpyridine-2-carboximidamide);tetraperchlorate
CID 139045230
bis(N'-[(Z)-[amino-(6-pyridin-2-yl-2-pyridinyl)methylidene]amino]-6-pyridin-2-ylpyridine-2-carboximidamide);bis(manganese(2+));tetraperchlorate
CID 139045232
bis(2-N',6-N'-bis[(Z)-[amino-(6-pyridin-2-yl-2-pyridinyl)methylidene]amino]pyridine-2,6-dicarboximidamide);manganese;manganese(2+);tetraperchlorate
CID 139045236
ZINC;tris(2-pyridin-2-ylpyridine);diperchlorate
CID 139054418
Ruthenium(II)-tris(bipyridine)-sodium(I)-tris(mu-oxalato)ruthenate(III)
CID 139056696
Ruthenium(II)-tris(bipyridine)-sodium(I)-tris(mu-oxalato)rhodate(III)
CID 139056697
mu-oxo-bis[bis(2,2'-bipyridine-kappa^2^N,N')(sulfato-kappaO)iron(III)] undecahydrate
CID 139059937
mu-oxo-bis[bis(2,2'-bipyridine-kappa^2^N,N')(sulfato-kappaO)iron(III)] pentadecahydrate
CID 139059938
mu-{N,N'-Bis[2-(dimethylamino)ethyl]oxamidato(2-)}-1kappa^2^O,O':2kappa^4^N,N',N'',N'''-bis(4,4'-dimethyl-2,2'-bipyridine-1kappa^2^N,N')dinickel(II) bis(perchlorate)
CID 139060080

Frequently Asked Questions

What is the IUPAC name of bis(nickel(3+));niobium(3+);oxalate;oxygen(2-);hexakis(2-pyridin-2-ylpyridine);chloride;dodecahydrate?
The IUPAC name of bis(nickel(3+));niobium(3+);oxalate;oxygen(2-);hexakis(2-pyridin-2-ylpyridine);chloride;dodecahydrate (CID 139150431) is bis(nickel(3+));niobium(3+);oxalate;oxygen(2-);hexakis(2-pyridin-2-ylpyridine);chloride;dodecahydrate.
What is the SMILES notation for bis(nickel(3+));niobium(3+);oxalate;oxygen(2-);hexakis(2-pyridin-2-ylpyridine);chloride;dodecahydrate?
The canonical SMILES for bis(nickel(3+));niobium(3+);oxalate;oxygen(2-);hexakis(2-pyridin-2-ylpyridine);chloride;dodecahydrate is O.O.O.O.O.O.O.O.O.O.O.O.O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].[Cl-].[Nb+3].[Ni+3].[Ni+3].[O-2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of bis(nickel(3+));niobium(3+);oxalate;oxygen(2-);hexakis(2-pyridin-2-ylpyridine);chloride;dodecahydrate?
The InChIKey is GPJMVVBOUAQKIT-UHFFFAOYSA-G. The full InChI is InChI=1S/6C10H8N2.3C2H2O4.ClH.Nb.2Ni.12H2O.O/c6*1-3-7-11-9(5-1)10-6-2-4-8-12-10;3*3-1(4)2(5)6;;;;;;;;;;;;;;;;;/h6*1-8H;3*(H,3,4)(H,5,6);1H;;;;12*1H2;/q;;;;;;;;;;3*+3;;;;;;;;;;;;;-2/p-7.
What are the key properties of bis(nickel(3+));niobium(3+);oxalate;oxygen(2-);hexakis(2-pyridin-2-ylpyridine);chloride;dodecahydrate?
bis(nickel(3+));niobium(3+);oxalate;oxygen(2-);hexakis(2-pyridin-2-ylpyridine);chloride;dodecahydrate has a molecular weight of 1679.11 g/mol, XLogP of -10.70, 6 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for bis(nickel(3+));niobium(3+);oxalate;oxygen(2-);hexakis(2-pyridin-2-ylpyridine);chloride;dodecahydrate is sourced from PubChem (CID 139150431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).