2-(1H-benzimidazol-2-yl)phenolate;nickel(2+);tris(3,5-dimethylpyrazol-1-yl)boranuide

C28H31BN8NiO — CID 139141162

IUPAC2-(1H-benzimidazol-2-yl)phenolate;nickel(2+);tris(3,5-dimethylpyrazol-1-yl)boranuide
SMILESCc1cc(C)n([BH-](n2nc(C)cc2C)n2nc(C)cc2C)n1.[Ni+2].[O-]c1ccccc1-c1nc2ccccc2[nH]1
InChIInChI=1S/C15H22BN6.C13H10N2O.Ni/c1-10-7-13(4)20(17-10)16(21-14(5)8-11(2)18-21)22-15(6)9-12(3)19-22;16-12-8-4-1-5-9(12)13-14-10-6-2-3-7-11(10)15-13;/h7-9,16H,1-6H3;1-8,16H,(H,14,15);/q-1;;+2/p-1
InChIKeyDGNHSSIDOPEPLU-UHFFFAOYSA-M
MW565.12 g/mol
LogP4.09
Rot. Bonds4

About 2-(1H-benzimidazol-2-yl)phenolate;nickel(2+);tris(3,5-dimethylpyrazol-1-yl)boranuide

2-(1H-benzimidazol-2-yl)phenolate;nickel(2+);tris(3,5-dimethylpyrazol-1-yl)boranuide (PubChem CID 139141162) has the molecular formula C28H31BN8NiO and a molecular weight of 565.12 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)phenolate;nickel(2+);tris(3,5-dimethylpyrazol-1-yl)boranuide.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)phenolate;nickel(2+);tris(3,5-dimethylpyrazol-1-yl)boranuide
PubChem CID139141162
Molecular FormulaC28H31BN8NiO
Molecular Weight565.12 g/mol
Exact Mass564.21
IUPAC Name2-(1H-benzimidazol-2-yl)phenolate;nickel(2+);tris(3,5-dimethylpyrazol-1-yl)boranuide
SMILESCc1cc(C)n([BH-](n2nc(C)cc2C)n2nc(C)cc2C)n1.[Ni+2].[O-]c1ccccc1-c1nc2ccccc2[nH]1
InChIInChI=1S/C15H22BN6.C13H10N2O.Ni/c1-10-7-13(4)20(17-10)16(21-14(5)8-11(2)18-21)22-15(6)9-12(3)19-22;16-12-8-4-1-5-9(12)13-14-10-6-2-3-7-11(10)15-13;/h7-9,16H,1-6H3;1-8,16H,(H,14,15);/q-1;;+2/p-1
InChIKeyDGNHSSIDOPEPLU-UHFFFAOYSA-M
XLogP4.09
TPSA105.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.12
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

dizinc;tetrakis(2-benzhydryl-6-(1H-benzimidazol-2-yl)-4-methylphenolate)
CID 139041399
Bis[2-(benzimidazol-2-yl)phenolato-kappa^2^N,O] cobalt(II)
CID 139068471
tris(2-(1H-benzimidazol-2-yl)phenolate);oxolane;scandium(3+)
CID 139132052
beryllium bis(2-(1H-benzimidazol-3-ium-2-yl)phenolate)
CID 168337838

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)phenolate;nickel(2+);tris(3,5-dimethylpyrazol-1-yl)boranuide?
The IUPAC name of 2-(1H-benzimidazol-2-yl)phenolate;nickel(2+);tris(3,5-dimethylpyrazol-1-yl)boranuide (CID 139141162) is 2-(1H-benzimidazol-2-yl)phenolate;nickel(2+);tris(3,5-dimethylpyrazol-1-yl)boranuide.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)phenolate;nickel(2+);tris(3,5-dimethylpyrazol-1-yl)boranuide?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)phenolate;nickel(2+);tris(3,5-dimethylpyrazol-1-yl)boranuide is Cc1cc(C)n([BH-](n2nc(C)cc2C)n2nc(C)cc2C)n1.[Ni+2].[O-]c1ccccc1-c1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)phenolate;nickel(2+);tris(3,5-dimethylpyrazol-1-yl)boranuide?
The InChIKey is DGNHSSIDOPEPLU-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H22BN6.C13H10N2O.Ni/c1-10-7-13(4)20(17-10)16(21-14(5)8-11(2)18-21)22-15(6)9-12(3)19-22;16-12-8-4-1-5-9(12)13-14-10-6-2-3-7-11(10)15-13;/h7-9,16H,1-6H3;1-8,16H,(H,14,15);/q-1;;+2/p-1.
What are the key properties of 2-(1H-benzimidazol-2-yl)phenolate;nickel(2+);tris(3,5-dimethylpyrazol-1-yl)boranuide?
2-(1H-benzimidazol-2-yl)phenolate;nickel(2+);tris(3,5-dimethylpyrazol-1-yl)boranuide has a molecular weight of 565.12 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)phenolate;nickel(2+);tris(3,5-dimethylpyrazol-1-yl)boranuide is sourced from PubChem (CID 139141162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).