nickel;tris(3,5-dimethyl-1H-pyrazol-4-yl)borane;hydroiodide

C15H22BIN6Ni — CID 87146416

IUPACnickel;tris(3,5-dimethyl-1H-pyrazol-4-yl)borane;hydroiodide
SMILESCc1n[nH]c(C)c1B(c1c(C)n[nH]c1C)c1c(C)n[nH]c1C.I.[Ni]
InChIInChI=1S/C15H21BN6.HI.Ni/c1-7-13(8(2)18-17-7)16(14-9(3)19-20-10(14)4)15-11(5)21-22-12(15)6;;/h1-6H3,(H,17,18)(H,19,20)(H,21,22);1H;
InChIKeyNBZFMTJAFSVLGA-UHFFFAOYSA-N
MW482.79 g/mol
LogP0.84
Rot. Bonds3

About nickel;tris(3,5-dimethyl-1H-pyrazol-4-yl)borane;hydroiodide

nickel;tris(3,5-dimethyl-1H-pyrazol-4-yl)borane;hydroiodide (PubChem CID 87146416) has the molecular formula C15H22BIN6Ni and a molecular weight of 482.79 g/mol. Its IUPAC name is nickel;tris(3,5-dimethyl-1H-pyrazol-4-yl)borane;hydroiodide.

Molecular Properties

Compound Namenickel;tris(3,5-dimethyl-1H-pyrazol-4-yl)borane;hydroiodide
PubChem CID87146416
Molecular FormulaC15H22BIN6Ni
Molecular Weight482.79 g/mol
Exact Mass482.04
IUPAC Namenickel;tris(3,5-dimethyl-1H-pyrazol-4-yl)borane;hydroiodide
SMILESCc1n[nH]c(C)c1B(c1c(C)n[nH]c1C)c1c(C)n[nH]c1C.I.[Ni]
InChIInChI=1S/C15H21BN6.HI.Ni/c1-7-13(8(2)18-17-7)16(14-9(3)19-20-10(14)4)15-11(5)21-22-12(15)6;;/h1-6H3,(H,17,18)(H,19,20)(H,21,22);1H;
InChIKeyNBZFMTJAFSVLGA-UHFFFAOYSA-N
XLogP0.84
TPSA86.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.79
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of nickel;tris(3,5-dimethyl-1H-pyrazol-4-yl)borane;hydroiodide?
The IUPAC name of nickel;tris(3,5-dimethyl-1H-pyrazol-4-yl)borane;hydroiodide (CID 87146416) is nickel;tris(3,5-dimethyl-1H-pyrazol-4-yl)borane;hydroiodide.
What is the SMILES notation for nickel;tris(3,5-dimethyl-1H-pyrazol-4-yl)borane;hydroiodide?
The canonical SMILES for nickel;tris(3,5-dimethyl-1H-pyrazol-4-yl)borane;hydroiodide is Cc1n[nH]c(C)c1B(c1c(C)n[nH]c1C)c1c(C)n[nH]c1C.I.[Ni].
What is the InChIKey of nickel;tris(3,5-dimethyl-1H-pyrazol-4-yl)borane;hydroiodide?
The InChIKey is NBZFMTJAFSVLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BN6.HI.Ni/c1-7-13(8(2)18-17-7)16(14-9(3)19-20-10(14)4)15-11(5)21-22-12(15)6;;/h1-6H3,(H,17,18)(H,19,20)(H,21,22);1H;.
What are the key properties of nickel;tris(3,5-dimethyl-1H-pyrazol-4-yl)borane;hydroiodide?
nickel;tris(3,5-dimethyl-1H-pyrazol-4-yl)borane;hydroiodide has a molecular weight of 482.79 g/mol, XLogP of 0.84, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for nickel;tris(3,5-dimethyl-1H-pyrazol-4-yl)borane;hydroiodide is sourced from PubChem (CID 87146416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).