dibromonickel;2-[(3,5-ditert-butylpyrazol-1-yl)methyl]pyridine

C17H25Br2N3Ni — CID 139241709

IUPACdibromonickel;2-[(3,5-ditert-butylpyrazol-1-yl)methyl]pyridine
SMILESBr[Ni]Br.CC(C)(C)c1cc(C(C)(C)C)n(Cc2ccccn2)n1
InChIInChI=1S/C17H25N3.2BrH.Ni/c1-16(2,3)14-11-15(17(4,5)6)20(19-14)12-13-9-7-8-10-18-13;;;/h7-11H,12H2,1-6H3;2*1H;/q;;;+2/p-2
InChIKeyKMZXBEJBZCHDJU-UHFFFAOYSA-L
MW489.91 g/mol
LogP5.61
Rot. Bonds2

About dibromonickel;2-[(3,5-ditert-butylpyrazol-1-yl)methyl]pyridine

dibromonickel;2-[(3,5-ditert-butylpyrazol-1-yl)methyl]pyridine (PubChem CID 139241709) has the molecular formula C17H25Br2N3Ni and a molecular weight of 489.91 g/mol. Its IUPAC name is dibromonickel;2-[(3,5-ditert-butylpyrazol-1-yl)methyl]pyridine.

Molecular Properties

Compound Namedibromonickel;2-[(3,5-ditert-butylpyrazol-1-yl)methyl]pyridine
PubChem CID139241709
Molecular FormulaC17H25Br2N3Ni
Molecular Weight489.91 g/mol
Exact Mass486.98
IUPAC Namedibromonickel;2-[(3,5-ditert-butylpyrazol-1-yl)methyl]pyridine
SMILESBr[Ni]Br.CC(C)(C)c1cc(C(C)(C)C)n(Cc2ccccn2)n1
InChIInChI=1S/C17H25N3.2BrH.Ni/c1-16(2,3)14-11-15(17(4,5)6)20(19-14)12-13-9-7-8-10-18-13;;;/h7-11H,12H2,1-6H3;2*1H;/q;;;+2/p-2
InChIKeyKMZXBEJBZCHDJU-UHFFFAOYSA-L
XLogP5.61
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.91
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of dibromonickel;2-[(3,5-ditert-butylpyrazol-1-yl)methyl]pyridine?
The IUPAC name of dibromonickel;2-[(3,5-ditert-butylpyrazol-1-yl)methyl]pyridine (CID 139241709) is dibromonickel;2-[(3,5-ditert-butylpyrazol-1-yl)methyl]pyridine.
What is the SMILES notation for dibromonickel;2-[(3,5-ditert-butylpyrazol-1-yl)methyl]pyridine?
The canonical SMILES for dibromonickel;2-[(3,5-ditert-butylpyrazol-1-yl)methyl]pyridine is Br[Ni]Br.CC(C)(C)c1cc(C(C)(C)C)n(Cc2ccccn2)n1.
What is the InChIKey of dibromonickel;2-[(3,5-ditert-butylpyrazol-1-yl)methyl]pyridine?
The InChIKey is KMZXBEJBZCHDJU-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H25N3.2BrH.Ni/c1-16(2,3)14-11-15(17(4,5)6)20(19-14)12-13-9-7-8-10-18-13;;;/h7-11H,12H2,1-6H3;2*1H;/q;;;+2/p-2.
What are the key properties of dibromonickel;2-[(3,5-ditert-butylpyrazol-1-yl)methyl]pyridine?
dibromonickel;2-[(3,5-ditert-butylpyrazol-1-yl)methyl]pyridine has a molecular weight of 489.91 g/mol, XLogP of 5.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dibromonickel;2-[(3,5-ditert-butylpyrazol-1-yl)methyl]pyridine is sourced from PubChem (CID 139241709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).