bis(2,4-ditert-butyl-6-(5-methyl-1H-pyrazol-3-yl)phenolate);nickel(2+)

C36H50N4NiO2 — CID 139167213

IUPACbis(2,4-ditert-butyl-6-(5-methyl-1H-pyrazol-3-yl)phenolate);nickel(2+)
SMILESCc1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])n[nH]1.Cc1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])n[nH]1.[Ni+2]
InChIInChI=1S/2C18H26N2O.Ni/c2*1-11-8-15(20-19-11)13-9-12(17(2,3)4)10-14(16(13)21)18(5,6)7;/h2*8-10,21H,1-7H3,(H,19,20);/q;;+2/p-2
InChIKeyZMQJLBPRQNEWFR-UHFFFAOYSA-L
MW629.52 g/mol
LogP8.10
Rot. Bonds2

About bis(2,4-ditert-butyl-6-(5-methyl-1H-pyrazol-3-yl)phenolate);nickel(2+)

bis(2,4-ditert-butyl-6-(5-methyl-1H-pyrazol-3-yl)phenolate);nickel(2+) (PubChem CID 139167213) has the molecular formula C36H50N4NiO2 and a molecular weight of 629.52 g/mol. Its IUPAC name is bis(2,4-ditert-butyl-6-(5-methyl-1H-pyrazol-3-yl)phenolate);nickel(2+).

Molecular Properties

Compound Namebis(2,4-ditert-butyl-6-(5-methyl-1H-pyrazol-3-yl)phenolate);nickel(2+)
PubChem CID139167213
Molecular FormulaC36H50N4NiO2
Molecular Weight629.52 g/mol
Exact Mass628.33
IUPAC Namebis(2,4-ditert-butyl-6-(5-methyl-1H-pyrazol-3-yl)phenolate);nickel(2+)
SMILESCc1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])n[nH]1.Cc1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])n[nH]1.[Ni+2]
InChIInChI=1S/2C18H26N2O.Ni/c2*1-11-8-15(20-19-11)13-9-12(17(2,3)4)10-14(16(13)21)18(5,6)7;/h2*8-10,21H,1-7H3,(H,19,20);/q;;+2/p-2
InChIKeyZMQJLBPRQNEWFR-UHFFFAOYSA-L
XLogP8.10
TPSA103.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.52
LogP ≤ 58.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis(2,4-ditert-butyl-6-(5-methyl-1H-pyrazol-3-yl)phenolate);nickel(2+)?
The IUPAC name of bis(2,4-ditert-butyl-6-(5-methyl-1H-pyrazol-3-yl)phenolate);nickel(2+) (CID 139167213) is bis(2,4-ditert-butyl-6-(5-methyl-1H-pyrazol-3-yl)phenolate);nickel(2+).
What is the SMILES notation for bis(2,4-ditert-butyl-6-(5-methyl-1H-pyrazol-3-yl)phenolate);nickel(2+)?
The canonical SMILES for bis(2,4-ditert-butyl-6-(5-methyl-1H-pyrazol-3-yl)phenolate);nickel(2+) is Cc1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])n[nH]1.Cc1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])n[nH]1.[Ni+2].
What is the InChIKey of bis(2,4-ditert-butyl-6-(5-methyl-1H-pyrazol-3-yl)phenolate);nickel(2+)?
The InChIKey is ZMQJLBPRQNEWFR-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H26N2O.Ni/c2*1-11-8-15(20-19-11)13-9-12(17(2,3)4)10-14(16(13)21)18(5,6)7;/h2*8-10,21H,1-7H3,(H,19,20);/q;;+2/p-2.
What are the key properties of bis(2,4-ditert-butyl-6-(5-methyl-1H-pyrazol-3-yl)phenolate);nickel(2+)?
bis(2,4-ditert-butyl-6-(5-methyl-1H-pyrazol-3-yl)phenolate);nickel(2+) has a molecular weight of 629.52 g/mol, XLogP of 8.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,4-ditert-butyl-6-(5-methyl-1H-pyrazol-3-yl)phenolate);nickel(2+) is sourced from PubChem (CID 139167213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).