nickel;tris(3,5-ditert-butyl-1H-pyrazol-4-yl)borane;hydrochloride

C33H58BClN6Ni — CID 87146729

IUPACnickel;tris(3,5-ditert-butyl-1H-pyrazol-4-yl)borane;hydrochloride
SMILESCC(C)(C)c1n[nH]c(C(C)(C)C)c1B(c1c(C(C)(C)C)n[nH]c1C(C)(C)C)c1c(C(C)(C)C)n[nH]c1C(C)(C)C.Cl.[Ni]
InChIInChI=1S/C33H57BN6.ClH.Ni/c1-28(2,3)22-19(23(36-35-22)29(4,5)6)34(20-24(30(7,8)9)37-38-25(20)31(10,11)12)21-26(32(13,14)15)39-40-27(21)33(16,17)18;;/h1-18H3,(H,35,36)(H,37,38)(H,39,40);1H;
InChIKeyCJVDIDLOYRZHEN-UHFFFAOYSA-N
MW643.83 g/mol
LogP6.58
Rot. Bonds3

About nickel;tris(3,5-ditert-butyl-1H-pyrazol-4-yl)borane;hydrochloride

nickel;tris(3,5-ditert-butyl-1H-pyrazol-4-yl)borane;hydrochloride (PubChem CID 87146729) has the molecular formula C33H58BClN6Ni and a molecular weight of 643.83 g/mol. Its IUPAC name is nickel;tris(3,5-ditert-butyl-1H-pyrazol-4-yl)borane;hydrochloride.

Molecular Properties

Compound Namenickel;tris(3,5-ditert-butyl-1H-pyrazol-4-yl)borane;hydrochloride
PubChem CID87146729
Molecular FormulaC33H58BClN6Ni
Molecular Weight643.83 g/mol
Exact Mass642.39
IUPAC Namenickel;tris(3,5-ditert-butyl-1H-pyrazol-4-yl)borane;hydrochloride
SMILESCC(C)(C)c1n[nH]c(C(C)(C)C)c1B(c1c(C(C)(C)C)n[nH]c1C(C)(C)C)c1c(C(C)(C)C)n[nH]c1C(C)(C)C.Cl.[Ni]
InChIInChI=1S/C33H57BN6.ClH.Ni/c1-28(2,3)22-19(23(36-35-22)29(4,5)6)34(20-24(30(7,8)9)37-38-25(20)31(10,11)12)21-26(32(13,14)15)39-40-27(21)33(16,17)18;;/h1-18H3,(H,35,36)(H,37,38)(H,39,40);1H;
InChIKeyCJVDIDLOYRZHEN-UHFFFAOYSA-N
XLogP6.58
TPSA86.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.83
LogP ≤ 56.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 nickel;tris(3,5-ditert-butyl-1H-pyrazol-4-yl)borane;hydrochloride?
The IUPAC name of nickel;tris(3,5-ditert-butyl-1H-pyrazol-4-yl)borane;hydrochloride (CID 87146729) is nickel;tris(3,5-ditert-butyl-1H-pyrazol-4-yl)borane;hydrochloride.
What is the SMILES notation for nickel;tris(3,5-ditert-butyl-1H-pyrazol-4-yl)borane;hydrochloride?
The canonical SMILES for nickel;tris(3,5-ditert-butyl-1H-pyrazol-4-yl)borane;hydrochloride is CC(C)(C)c1n[nH]c(C(C)(C)C)c1B(c1c(C(C)(C)C)n[nH]c1C(C)(C)C)c1c(C(C)(C)C)n[nH]c1C(C)(C)C.Cl.[Ni].
What is the InChIKey of nickel;tris(3,5-ditert-butyl-1H-pyrazol-4-yl)borane;hydrochloride?
The InChIKey is CJVDIDLOYRZHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H57BN6.ClH.Ni/c1-28(2,3)22-19(23(36-35-22)29(4,5)6)34(20-24(30(7,8)9)37-38-25(20)31(10,11)12)21-26(32(13,14)15)39-40-27(21)33(16,17)18;;/h1-18H3,(H,35,36)(H,37,38)(H,39,40);1H;.
What are the key properties of nickel;tris(3,5-ditert-butyl-1H-pyrazol-4-yl)borane;hydrochloride?
nickel;tris(3,5-ditert-butyl-1H-pyrazol-4-yl)borane;hydrochloride has a molecular weight of 643.83 g/mol, XLogP of 6.58, 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-ditert-butyl-1H-pyrazol-4-yl)borane;hydrochloride is sourced from PubChem (CID 87146729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).