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

C33H58BBrN6Ni — CID 87146202

IUPACnickel;tris(3,5-ditert-butyl-1H-pyrazol-4-yl)borane;hydrobromide
SMILESBr.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.[Ni]
InChIInChI=1S/C33H57BN6.BrH.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;
InChIKeyDWFSLFNVNOYHOB-UHFFFAOYSA-N
MW688.28 g/mol
LogP6.73
Rot. Bonds3

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

nickel;tris(3,5-ditert-butyl-1H-pyrazol-4-yl)borane;hydrobromide (PubChem CID 87146202) has the molecular formula C33H58BBrN6Ni and a molecular weight of 688.28 g/mol. Its IUPAC name is nickel;tris(3,5-ditert-butyl-1H-pyrazol-4-yl)borane;hydrobromide.

Molecular Properties

Compound Namenickel;tris(3,5-ditert-butyl-1H-pyrazol-4-yl)borane;hydrobromide
PubChem CID87146202
Molecular FormulaC33H58BBrN6Ni
Molecular Weight688.28 g/mol
Exact Mass686.34
IUPAC Namenickel;tris(3,5-ditert-butyl-1H-pyrazol-4-yl)borane;hydrobromide
SMILESBr.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.[Ni]
InChIInChI=1S/C33H57BN6.BrH.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;
InChIKeyDWFSLFNVNOYHOB-UHFFFAOYSA-N
XLogP6.73
TPSA86.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.28
LogP ≤ 56.73
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;hydrobromide?
The IUPAC name of nickel;tris(3,5-ditert-butyl-1H-pyrazol-4-yl)borane;hydrobromide (CID 87146202) is nickel;tris(3,5-ditert-butyl-1H-pyrazol-4-yl)borane;hydrobromide.
What is the SMILES notation for nickel;tris(3,5-ditert-butyl-1H-pyrazol-4-yl)borane;hydrobromide?
The canonical SMILES for nickel;tris(3,5-ditert-butyl-1H-pyrazol-4-yl)borane;hydrobromide is Br.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.[Ni].
What is the InChIKey of nickel;tris(3,5-ditert-butyl-1H-pyrazol-4-yl)borane;hydrobromide?
The InChIKey is DWFSLFNVNOYHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H57BN6.BrH.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;hydrobromide?
nickel;tris(3,5-ditert-butyl-1H-pyrazol-4-yl)borane;hydrobromide has a molecular weight of 688.28 g/mol, XLogP of 6.73, 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;hydrobromide is sourced from PubChem (CID 87146202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).