2,4-dicarboxy-5-sulfonatobenzoate;nickel(2+);tris(2-pyridin-2-ylpyridine);pentahydrate

C39H38N6NiO14S — CID 139174081

IUPAC2,4-dicarboxy-5-sulfonatobenzoate;nickel(2+);tris(2-pyridin-2-ylpyridine);pentahydrate
SMILESO.O.O.O.O.O=C([O-])c1cc(S(=O)(=O)[O-])c(C(=O)O)cc1C(=O)O.[Ni+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/3C10H8N2.C9H6O9S.Ni.5H2O/c3*1-3-7-11-9(5-1)10-6-2-4-8-12-10;10-7(11)3-1-5(9(14)15)6(19(16,17)18)2-4(3)8(12)13;;;;;;/h3*1-8H;1-2H,(H,10,11)(H,12,13)(H,14,15)(H,16,17,18);;5*1H2/q;;;;+2;;;;;/p-2
InChIKeyXQBLMCSSAKSJEA-UHFFFAOYSA-L
MW905.52 g/mol
LogP0.66
Rot. Bonds7

About 2,4-dicarboxy-5-sulfonatobenzoate;nickel(2+);tris(2-pyridin-2-ylpyridine);pentahydrate

2,4-dicarboxy-5-sulfonatobenzoate;nickel(2+);tris(2-pyridin-2-ylpyridine);pentahydrate (PubChem CID 139174081) has the molecular formula C39H38N6NiO14S and a molecular weight of 905.52 g/mol. Its IUPAC name is 2,4-dicarboxy-5-sulfonatobenzoate;nickel(2+);tris(2-pyridin-2-ylpyridine);pentahydrate.

Molecular Properties

Compound Name2,4-dicarboxy-5-sulfonatobenzoate;nickel(2+);tris(2-pyridin-2-ylpyridine);pentahydrate
PubChem CID139174081
Molecular FormulaC39H38N6NiO14S
Molecular Weight905.52 g/mol
Exact Mass904.15
IUPAC Name2,4-dicarboxy-5-sulfonatobenzoate;nickel(2+);tris(2-pyridin-2-ylpyridine);pentahydrate
SMILESO.O.O.O.O.O=C([O-])c1cc(S(=O)(=O)[O-])c(C(=O)O)cc1C(=O)O.[Ni+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/3C10H8N2.C9H6O9S.Ni.5H2O/c3*1-3-7-11-9(5-1)10-6-2-4-8-12-10;10-7(11)3-1-5(9(14)15)6(19(16,17)18)2-4(3)8(12)13;;;;;;/h3*1-8H;1-2H,(H,10,11)(H,12,13)(H,14,15)(H,16,17,18);;5*1H2/q;;;;+2;;;;;/p-2
InChIKeyXQBLMCSSAKSJEA-UHFFFAOYSA-L
XLogP0.66
TPSA406.77 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.52
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

tris(2,2'-bipyridine-kappa^2^N,N')iron(II) 2,5-dicarboxybenzene-1,4-dicarboxylate-benzene-1,2,4,5-tetracarboxylic acid-water (1/1/2)
CID 139061392
Bis(mu-3-sulfonatobenzoato)bis[bis(2,2'-bipyridine)manganese(II)] dihydrate
CID 139070052
Benzene-1,2,4,5-tetracarboxylic acid;4,6-dicarboxybenzene-1,3-dicarboxylate;nickel(2+);tris(2-pyridin-2-ylpyridine);dihydrate
CID 139144994
Bis(cobalt(2+));bis(3,5-dicarboxy-2-(3-carboxy-5-carboxylatophenyl)benzoate);tetrakis(2-pyridin-2-ylpyridine)
CID 139166736
Bis(mu-4-carboxy-2-sulfonatobenzoato)bis[aqua(2,2'-bipyridyl)manganese(II)]
CID 168307882
mu-Benzene-1,2,4,5-tetracarboxylato-bis[triaqua(2,2'-bipyridine)nickel(II)] dihydrate
CID 168308719
Bis(mu-4-sulfobenzoato-kappa^2^O:O')bis[aqua(2,2'-bipyridine-kappa^2^N,N')copper(II)]
CID 168308795
mu-Benzene-1,2,4,5-tetracarboxylato-bis[aquabis(2,2'-bipyridine)cobalt(II)] dodecahydrate
CID 168309061
Tetraaqua(2,2'-bipyridine-kappa^2^N,N')manganese(II) di-mu-aqua-bis[aqua(2,2'-bipyridine-kappa^2^N,N')(5-sulfonatoisophthalato-kappaO)manganate(II)] tetrahydrate
CID 168309507
mu-Biphenyl-3,3',4,4'-tetracarboxylato-kappa^2^O^3^:O^3'^-bis[triaqua(2,2'-bipyridyl-kappa^2^N,N')nickel(II)] hexahydrate
CID 168309639
Hexaoxidanium;benzene-1,2,4,5-tetracarboxylate;bis(cobalt(2+));bis(2-pyridin-2-ylpyridine);dihydrate
CID 168344090
Bis(mu~2~-4-carboxy-2-sulfonato-benzoato)bis[aqua(2,2'-bipyridyl)-copper(ii)]hexahydrate
CID 168344194

Frequently Asked Questions

What is the IUPAC name of 2,4-dicarboxy-5-sulfonatobenzoate;nickel(2+);tris(2-pyridin-2-ylpyridine);pentahydrate?
The IUPAC name of 2,4-dicarboxy-5-sulfonatobenzoate;nickel(2+);tris(2-pyridin-2-ylpyridine);pentahydrate (CID 139174081) is 2,4-dicarboxy-5-sulfonatobenzoate;nickel(2+);tris(2-pyridin-2-ylpyridine);pentahydrate.
What is the SMILES notation for 2,4-dicarboxy-5-sulfonatobenzoate;nickel(2+);tris(2-pyridin-2-ylpyridine);pentahydrate?
The canonical SMILES for 2,4-dicarboxy-5-sulfonatobenzoate;nickel(2+);tris(2-pyridin-2-ylpyridine);pentahydrate is O.O.O.O.O.O=C([O-])c1cc(S(=O)(=O)[O-])c(C(=O)O)cc1C(=O)O.[Ni+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of 2,4-dicarboxy-5-sulfonatobenzoate;nickel(2+);tris(2-pyridin-2-ylpyridine);pentahydrate?
The InChIKey is XQBLMCSSAKSJEA-UHFFFAOYSA-L. The full InChI is InChI=1S/3C10H8N2.C9H6O9S.Ni.5H2O/c3*1-3-7-11-9(5-1)10-6-2-4-8-12-10;10-7(11)3-1-5(9(14)15)6(19(16,17)18)2-4(3)8(12)13;;;;;;/h3*1-8H;1-2H,(H,10,11)(H,12,13)(H,14,15)(H,16,17,18);;5*1H2/q;;;;+2;;;;;/p-2.
What are the key properties of 2,4-dicarboxy-5-sulfonatobenzoate;nickel(2+);tris(2-pyridin-2-ylpyridine);pentahydrate?
2,4-dicarboxy-5-sulfonatobenzoate;nickel(2+);tris(2-pyridin-2-ylpyridine);pentahydrate has a molecular weight of 905.52 g/mol, XLogP of 0.66, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dicarboxy-5-sulfonatobenzoate;nickel(2+);tris(2-pyridin-2-ylpyridine);pentahydrate is sourced from PubChem (CID 139174081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).