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

C36H50CuN4O2 — CID 139157248

IUPACcopper bis(2,4-ditert-butyl-6-(5-methyl-1H-pyrazol-3-yl)phenolate)
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.[Cu+2]
InChIInChI=1S/2C18H26N2O.Cu/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
InChIKeyVTYZWDYSPAVETG-UHFFFAOYSA-L
MW634.37 g/mol
LogP8.10
Rot. Bonds2

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

copper bis(2,4-ditert-butyl-6-(5-methyl-1H-pyrazol-3-yl)phenolate) (PubChem CID 139157248) has the molecular formula C36H50CuN4O2 and a molecular weight of 634.37 g/mol. Its IUPAC name is copper bis(2,4-ditert-butyl-6-(5-methyl-1H-pyrazol-3-yl)phenolate).

Molecular Properties

Compound Namecopper bis(2,4-ditert-butyl-6-(5-methyl-1H-pyrazol-3-yl)phenolate)
PubChem CID139157248
Molecular FormulaC36H50CuN4O2
Molecular Weight634.37 g/mol
Exact Mass633.32
IUPAC Namecopper bis(2,4-ditert-butyl-6-(5-methyl-1H-pyrazol-3-yl)phenolate)
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.[Cu+2]
InChIInChI=1S/2C18H26N2O.Cu/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
InChIKeyVTYZWDYSPAVETG-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 ≤ 500634.37
LogP ≤ 58.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of copper bis(2,4-ditert-butyl-6-(5-methyl-1H-pyrazol-3-yl)phenolate)?
The IUPAC name of copper bis(2,4-ditert-butyl-6-(5-methyl-1H-pyrazol-3-yl)phenolate) (CID 139157248) is copper bis(2,4-ditert-butyl-6-(5-methyl-1H-pyrazol-3-yl)phenolate).
What is the SMILES notation for copper bis(2,4-ditert-butyl-6-(5-methyl-1H-pyrazol-3-yl)phenolate)?
The canonical SMILES for copper bis(2,4-ditert-butyl-6-(5-methyl-1H-pyrazol-3-yl)phenolate) 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.[Cu+2].
What is the InChIKey of copper bis(2,4-ditert-butyl-6-(5-methyl-1H-pyrazol-3-yl)phenolate)?
The InChIKey is VTYZWDYSPAVETG-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H26N2O.Cu/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 copper bis(2,4-ditert-butyl-6-(5-methyl-1H-pyrazol-3-yl)phenolate)?
copper bis(2,4-ditert-butyl-6-(5-methyl-1H-pyrazol-3-yl)phenolate) has a molecular weight of 634.37 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 copper bis(2,4-ditert-butyl-6-(5-methyl-1H-pyrazol-3-yl)phenolate) is sourced from PubChem (CID 139157248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).