2,6-di(propan-2-yl)phenolate;nickel(2+);tris(5-methyl-3-phenylpyrazol-1-yl)boranuide

C42H45BN6NiO — CID 139137454

IUPAC2,6-di(propan-2-yl)phenolate;nickel(2+);tris(5-methyl-3-phenylpyrazol-1-yl)boranuide
SMILESCC(C)c1cccc(C(C)C)c1[O-].Cc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.[Ni+2]
InChIInChI=1S/C30H28BN6.C12H18O.Ni/c1-22-19-28(25-13-7-4-8-14-25)32-35(22)31(36-23(2)20-29(33-36)26-15-9-5-10-16-26)37-24(3)21-30(34-37)27-17-11-6-12-18-27;1-8(2)10-6-5-7-11(9(3)4)12(10)13;/h4-21,31H,1-3H3;5-9,13H,1-4H3;/q-1;;+2/p-1
InChIKeyRGYXUNYOACZRKR-UHFFFAOYSA-M
MW719.37 g/mol
LogP8.87
Rot. Bonds8

About 2,6-di(propan-2-yl)phenolate;nickel(2+);tris(5-methyl-3-phenylpyrazol-1-yl)boranuide

2,6-di(propan-2-yl)phenolate;nickel(2+);tris(5-methyl-3-phenylpyrazol-1-yl)boranuide (PubChem CID 139137454) has the molecular formula C42H45BN6NiO and a molecular weight of 719.37 g/mol. Its IUPAC name is 2,6-di(propan-2-yl)phenolate;nickel(2+);tris(5-methyl-3-phenylpyrazol-1-yl)boranuide.

Molecular Properties

Compound Name2,6-di(propan-2-yl)phenolate;nickel(2+);tris(5-methyl-3-phenylpyrazol-1-yl)boranuide
PubChem CID139137454
Molecular FormulaC42H45BN6NiO
Molecular Weight719.37 g/mol
Exact Mass718.31
IUPAC Name2,6-di(propan-2-yl)phenolate;nickel(2+);tris(5-methyl-3-phenylpyrazol-1-yl)boranuide
SMILESCC(C)c1cccc(C(C)C)c1[O-].Cc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.[Ni+2]
InChIInChI=1S/C30H28BN6.C12H18O.Ni/c1-22-19-28(25-13-7-4-8-14-25)32-35(22)31(36-23(2)20-29(33-36)26-15-9-5-10-16-26)37-24(3)21-30(34-37)27-17-11-6-12-18-27;1-8(2)10-6-5-7-11(9(3)4)12(10)13;/h4-21,31H,1-3H3;5-9,13H,1-4H3;/q-1;;+2/p-1
InChIKeyRGYXUNYOACZRKR-UHFFFAOYSA-M
XLogP8.87
TPSA76.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.37
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-di(propan-2-yl)phenolate;nickel(2+);tris(5-methyl-3-phenylpyrazol-1-yl)boranuide?
The IUPAC name of 2,6-di(propan-2-yl)phenolate;nickel(2+);tris(5-methyl-3-phenylpyrazol-1-yl)boranuide (CID 139137454) is 2,6-di(propan-2-yl)phenolate;nickel(2+);tris(5-methyl-3-phenylpyrazol-1-yl)boranuide.
What is the SMILES notation for 2,6-di(propan-2-yl)phenolate;nickel(2+);tris(5-methyl-3-phenylpyrazol-1-yl)boranuide?
The canonical SMILES for 2,6-di(propan-2-yl)phenolate;nickel(2+);tris(5-methyl-3-phenylpyrazol-1-yl)boranuide is CC(C)c1cccc(C(C)C)c1[O-].Cc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.[Ni+2].
What is the InChIKey of 2,6-di(propan-2-yl)phenolate;nickel(2+);tris(5-methyl-3-phenylpyrazol-1-yl)boranuide?
The InChIKey is RGYXUNYOACZRKR-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H28BN6.C12H18O.Ni/c1-22-19-28(25-13-7-4-8-14-25)32-35(22)31(36-23(2)20-29(33-36)26-15-9-5-10-16-26)37-24(3)21-30(34-37)27-17-11-6-12-18-27;1-8(2)10-6-5-7-11(9(3)4)12(10)13;/h4-21,31H,1-3H3;5-9,13H,1-4H3;/q-1;;+2/p-1.
What are the key properties of 2,6-di(propan-2-yl)phenolate;nickel(2+);tris(5-methyl-3-phenylpyrazol-1-yl)boranuide?
2,6-di(propan-2-yl)phenolate;nickel(2+);tris(5-methyl-3-phenylpyrazol-1-yl)boranuide has a molecular weight of 719.37 g/mol, XLogP of 8.87, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-di(propan-2-yl)phenolate;nickel(2+);tris(5-methyl-3-phenylpyrazol-1-yl)boranuide is sourced from PubChem (CID 139137454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).