nickel(2+);tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;benzoate

C34H51BN6NiO2 — CID 139251036

IUPACnickel(2+);tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;benzoate
SMILESCC(C)c1cc(C(C)C)n([BH-](n2nc(C(C)C)cc2C(C)C)n2nc(C(C)C)cc2C(C)C)n1.O=C([O-])c1ccccc1.[Ni+2]
InChIInChI=1S/C27H46BN6.C7H6O2.Ni/c1-16(2)22-13-25(19(7)8)32(29-22)28(33-26(20(9)10)14-23(30-33)17(3)4)34-27(21(11)12)15-24(31-34)18(5)6;8-7(9)6-4-2-1-3-5-6;/h13-21,28H,1-12H3;1-5H,(H,8,9);/q-1;;+2/p-1
InChIKeyZFYMDKUOOHQDGC-UHFFFAOYSA-M
MW645.33 g/mol
LogP6.73
Rot. Bonds10

About nickel(2+);tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;benzoate

nickel(2+);tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;benzoate (PubChem CID 139251036) has the molecular formula C34H51BN6NiO2 and a molecular weight of 645.33 g/mol. Its IUPAC name is nickel(2+);tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;benzoate.

Molecular Properties

Compound Namenickel(2+);tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;benzoate
PubChem CID139251036
Molecular FormulaC34H51BN6NiO2
Molecular Weight645.33 g/mol
Exact Mass644.35
IUPAC Namenickel(2+);tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;benzoate
SMILESCC(C)c1cc(C(C)C)n([BH-](n2nc(C(C)C)cc2C(C)C)n2nc(C(C)C)cc2C(C)C)n1.O=C([O-])c1ccccc1.[Ni+2]
InChIInChI=1S/C27H46BN6.C7H6O2.Ni/c1-16(2)22-13-25(19(7)8)32(29-22)28(33-26(20(9)10)14-23(30-33)17(3)4)34-27(21(11)12)15-24(31-34)18(5)6;8-7(9)6-4-2-1-3-5-6;/h13-21,28H,1-12H3;1-5H,(H,8,9);/q-1;;+2/p-1
InChIKeyZFYMDKUOOHQDGC-UHFFFAOYSA-M
XLogP6.73
TPSA93.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.33
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Benzoato[hydridotris(3,5-methylphenylpyrazolyl)borato-kappa^3^N,N',N'']zinc(II)
CID 139070326
Cobalt(2+);4-methylbenzoate;tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide
CID 139106310
CID 9986842
CID 9986842
CID 9988235
CID 9988235
CID 10100826
CID 10100826
CID 10327183
CID 10327183
CID 10372457
CID 10372457
Deuterio-tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;iron;4-nitrobenzoic acid
CID 10417214
CID 10439149
CID 10439149
CID 10484453
CID 10484453
CID 25258303
CID 25258303

Frequently Asked Questions

What is the IUPAC name of nickel(2+);tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;benzoate?
The IUPAC name of nickel(2+);tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;benzoate (CID 139251036) is nickel(2+);tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;benzoate.
What is the SMILES notation for nickel(2+);tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;benzoate?
The canonical SMILES for nickel(2+);tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;benzoate is CC(C)c1cc(C(C)C)n([BH-](n2nc(C(C)C)cc2C(C)C)n2nc(C(C)C)cc2C(C)C)n1.O=C([O-])c1ccccc1.[Ni+2].
What is the InChIKey of nickel(2+);tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;benzoate?
The InChIKey is ZFYMDKUOOHQDGC-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H46BN6.C7H6O2.Ni/c1-16(2)22-13-25(19(7)8)32(29-22)28(33-26(20(9)10)14-23(30-33)17(3)4)34-27(21(11)12)15-24(31-34)18(5)6;8-7(9)6-4-2-1-3-5-6;/h13-21,28H,1-12H3;1-5H,(H,8,9);/q-1;;+2/p-1.
What are the key properties of nickel(2+);tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;benzoate?
nickel(2+);tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;benzoate has a molecular weight of 645.33 g/mol, XLogP of 6.73, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for nickel(2+);tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;benzoate is sourced from PubChem (CID 139251036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).