hexakis(1H-benzimidazole);hexakis(3-hydroxybenzoate);tris(nickel(2+));hexahydrate

C84H78N12Ni3O24 — CID 139074311

IUPAChexakis(1H-benzimidazole);hexakis(3-hydroxybenzoate);tris(nickel(2+));hexahydrate
SMILESO.O.O.O.O.O.O=C([O-])c1cccc(O)c1.O=C([O-])c1cccc(O)c1.O=C([O-])c1cccc(O)c1.O=C([O-])c1cccc(O)c1.O=C([O-])c1cccc(O)c1.O=C([O-])c1cccc(O)c1.[Ni+2].[Ni+2].[Ni+2].c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1
InChIInChI=1S/6C7H6N2.6C7H6O3.3Ni.6H2O/c6*1-2-4-7-6(3-1)8-5-9-7;6*8-6-3-1-2-5(4-6)7(9)10;;;;;;;;;/h6*1-5H,(H,8,9);6*1-4,8H,(H,9,10);;;;6*1H2/q;;;;;;;;;;;;3*+2;;;;;;/p-6
InChIKeyAPGLAOAJFZBUFQ-UHFFFAOYSA-H
MW1815.69 g/mol
LogP2.96
Rot. Bonds6

About hexakis(1H-benzimidazole);hexakis(3-hydroxybenzoate);tris(nickel(2+));hexahydrate

hexakis(1H-benzimidazole);hexakis(3-hydroxybenzoate);tris(nickel(2+));hexahydrate (PubChem CID 139074311) has the molecular formula C84H78N12Ni3O24 and a molecular weight of 1815.69 g/mol. Its IUPAC name is hexakis(1H-benzimidazole);hexakis(3-hydroxybenzoate);tris(nickel(2+));hexahydrate.

Molecular Properties

Compound Namehexakis(1H-benzimidazole);hexakis(3-hydroxybenzoate);tris(nickel(2+));hexahydrate
PubChem CID139074311
Molecular FormulaC84H78N12Ni3O24
Molecular Weight1815.69 g/mol
Exact Mass1812.33
IUPAC Namehexakis(1H-benzimidazole);hexakis(3-hydroxybenzoate);tris(nickel(2+));hexahydrate
SMILESO.O.O.O.O.O.O=C([O-])c1cccc(O)c1.O=C([O-])c1cccc(O)c1.O=C([O-])c1cccc(O)c1.O=C([O-])c1cccc(O)c1.O=C([O-])c1cccc(O)c1.O=C([O-])c1cccc(O)c1.[Ni+2].[Ni+2].[Ni+2].c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1
InChIInChI=1S/6C7H6N2.6C7H6O3.3Ni.6H2O/c6*1-2-4-7-6(3-1)8-5-9-7;6*8-6-3-1-2-5(4-6)7(9)10;;;;;;;;;/h6*1-5H,(H,8,9);6*1-4,8H,(H,9,10);;;;6*1H2/q;;;;;;;;;;;;3*+2;;;;;;/p-6
InChIKeyAPGLAOAJFZBUFQ-UHFFFAOYSA-H
XLogP2.96
TPSA723.24 Ų
H-Bond Donors12
H-Bond Acceptors24
Rotatable Bonds6
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001815.69
LogP ≤ 52.96
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1024

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Related Compounds

copper;bis(1H-benzimidazole);bis(2-hydroxybenzoate)
CID 139059504
2,6-Bis(benzimidazol-2-yl)pyridine-terephthalic acid-water (2/1/4)
CID 139060997
Bis(benzimidazole-kappaN)bis(salicylato-kappa^2^O,O')cadmium(II) monohydrate
CID 139068278
Bis(benzimidazole-kappaN)bis(3,5-dihydroxybenzoato-kappaO)copper(II) trihydrate
CID 139070214
Bis(1H-imidazole-kappaN^3^)bis(4-methylbenzoato-kappaO)zinc(II) 4-methylbenzoic acid disolvate
CID 139071616
CID 139082410
CID 139082410
Bis{1-[(1H-benzimidazol-1-yl)methyl]-1H-imidazole-kappaN^3^}bis(3,5-dicarboxybenzoato-kappa^2^O^1^,O^1'^)nickel(II) octahydrate
CID 139085413
Disilver;bis(4-(benzimidazol-1-ylmethyl)benzoate);bis(4-(benzimidazol-1-ylmethyl)benzoic acid)
CID 139199636
Bis(mu-3-carboxylatophenoxyacetato)bis[aquabis(1H-benzimidazole)dicadmium(II)] dihydrate
CID 168308914
Diaquabis(3-hydroxybenzoato-kappaO)bis(5-nitro-1H-benzimidazole-kappaN^3^)cobalt(II) bis(5-nitro-1H-benzimidazole) dihydrate
CID 168308976
bis(3-carboxy-5-oxidobenzoate);bis(nickel(2+));tetrakis(2-pyridin-2-yl-1H-benzimidazole)
CID 168345234
1H-benzimidazole-4-carboxylic acid;1-(1H-benzimidazol-4-yl)-N,N-dimethylmethanamine;1-[1-[(dimethylamino)methyl]benzimidazol-4-yl]-N,N-dimethylmethanamine;1-[3-[(dimethylamino)methyl]benzimidazol-4-yl]-N,N-dimethylmethanamine;N,N-dimethyl-1H-benzimidazole-4-carboxamide
CID 158620677

Frequently Asked Questions

What is the IUPAC name of hexakis(1H-benzimidazole);hexakis(3-hydroxybenzoate);tris(nickel(2+));hexahydrate?
The IUPAC name of hexakis(1H-benzimidazole);hexakis(3-hydroxybenzoate);tris(nickel(2+));hexahydrate (CID 139074311) is hexakis(1H-benzimidazole);hexakis(3-hydroxybenzoate);tris(nickel(2+));hexahydrate.
What is the SMILES notation for hexakis(1H-benzimidazole);hexakis(3-hydroxybenzoate);tris(nickel(2+));hexahydrate?
The canonical SMILES for hexakis(1H-benzimidazole);hexakis(3-hydroxybenzoate);tris(nickel(2+));hexahydrate is O.O.O.O.O.O.O=C([O-])c1cccc(O)c1.O=C([O-])c1cccc(O)c1.O=C([O-])c1cccc(O)c1.O=C([O-])c1cccc(O)c1.O=C([O-])c1cccc(O)c1.O=C([O-])c1cccc(O)c1.[Ni+2].[Ni+2].[Ni+2].c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1.
What is the InChIKey of hexakis(1H-benzimidazole);hexakis(3-hydroxybenzoate);tris(nickel(2+));hexahydrate?
The InChIKey is APGLAOAJFZBUFQ-UHFFFAOYSA-H. The full InChI is InChI=1S/6C7H6N2.6C7H6O3.3Ni.6H2O/c6*1-2-4-7-6(3-1)8-5-9-7;6*8-6-3-1-2-5(4-6)7(9)10;;;;;;;;;/h6*1-5H,(H,8,9);6*1-4,8H,(H,9,10);;;;6*1H2/q;;;;;;;;;;;;3*+2;;;;;;/p-6.
What are the key properties of hexakis(1H-benzimidazole);hexakis(3-hydroxybenzoate);tris(nickel(2+));hexahydrate?
hexakis(1H-benzimidazole);hexakis(3-hydroxybenzoate);tris(nickel(2+));hexahydrate has a molecular weight of 1815.69 g/mol, XLogP of 2.96, 6 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(1H-benzimidazole);hexakis(3-hydroxybenzoate);tris(nickel(2+));hexahydrate is sourced from PubChem (CID 139074311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).