copper bis(2-(4-dimethoxyphosphoryl-3-methyl-1-pyridin-2-ylpyrazol-5-yl)phenolate)

C34H34CuN6O8P2 — CID 71722124

IUPACcopper bis(2-(4-dimethoxyphosphoryl-3-methyl-1-pyridin-2-ylpyrazol-5-yl)phenolate)
SMILESCOP(=O)(OC)c1c(C)nn(-c2ccccn2)c1-c1ccccc1[O-].COP(=O)(OC)c1c(C)nn(-c2ccccn2)c1-c1ccccc1[O-].[Cu+2]
InChIInChI=1S/2C17H18N3O4P.Cu/c2*1-12-17(25(22,23-2)24-3)16(13-8-4-5-9-14(13)21)20(19-12)15-10-6-7-11-18-15;/h2*4-11,21H,1-3H3;/q;;+2/p-2
InChIKeyWITNWWZYWULHFX-UHFFFAOYSA-L
MW780.17 g/mol
LogP4.85
Rot. Bonds10

About copper bis(2-(4-dimethoxyphosphoryl-3-methyl-1-pyridin-2-ylpyrazol-5-yl)phenolate)

copper bis(2-(4-dimethoxyphosphoryl-3-methyl-1-pyridin-2-ylpyrazol-5-yl)phenolate) (PubChem CID 71722124) has the molecular formula C34H34CuN6O8P2 and a molecular weight of 780.17 g/mol. Its IUPAC name is copper bis(2-(4-dimethoxyphosphoryl-3-methyl-1-pyridin-2-ylpyrazol-5-yl)phenolate).

Molecular Properties

Compound Namecopper bis(2-(4-dimethoxyphosphoryl-3-methyl-1-pyridin-2-ylpyrazol-5-yl)phenolate)
PubChem CID71722124
Molecular FormulaC34H34CuN6O8P2
Molecular Weight780.17 g/mol
Exact Mass779.12
IUPAC Namecopper bis(2-(4-dimethoxyphosphoryl-3-methyl-1-pyridin-2-ylpyrazol-5-yl)phenolate)
SMILESCOP(=O)(OC)c1c(C)nn(-c2ccccn2)c1-c1ccccc1[O-].COP(=O)(OC)c1c(C)nn(-c2ccccn2)c1-c1ccccc1[O-].[Cu+2]
InChIInChI=1S/2C17H18N3O4P.Cu/c2*1-12-17(25(22,23-2)24-3)16(13-8-4-5-9-14(13)21)20(19-12)15-10-6-7-11-18-15;/h2*4-11,21H,1-3H3;/q;;+2/p-2
InChIKeyWITNWWZYWULHFX-UHFFFAOYSA-L
XLogP4.85
TPSA178.60 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.17
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of copper bis(2-(4-dimethoxyphosphoryl-3-methyl-1-pyridin-2-ylpyrazol-5-yl)phenolate)?
The IUPAC name of copper bis(2-(4-dimethoxyphosphoryl-3-methyl-1-pyridin-2-ylpyrazol-5-yl)phenolate) (CID 71722124) is copper bis(2-(4-dimethoxyphosphoryl-3-methyl-1-pyridin-2-ylpyrazol-5-yl)phenolate).
What is the SMILES notation for copper bis(2-(4-dimethoxyphosphoryl-3-methyl-1-pyridin-2-ylpyrazol-5-yl)phenolate)?
The canonical SMILES for copper bis(2-(4-dimethoxyphosphoryl-3-methyl-1-pyridin-2-ylpyrazol-5-yl)phenolate) is COP(=O)(OC)c1c(C)nn(-c2ccccn2)c1-c1ccccc1[O-].COP(=O)(OC)c1c(C)nn(-c2ccccn2)c1-c1ccccc1[O-].[Cu+2].
What is the InChIKey of copper bis(2-(4-dimethoxyphosphoryl-3-methyl-1-pyridin-2-ylpyrazol-5-yl)phenolate)?
The InChIKey is WITNWWZYWULHFX-UHFFFAOYSA-L. The full InChI is InChI=1S/2C17H18N3O4P.Cu/c2*1-12-17(25(22,23-2)24-3)16(13-8-4-5-9-14(13)21)20(19-12)15-10-6-7-11-18-15;/h2*4-11,21H,1-3H3;/q;;+2/p-2.
What are the key properties of copper bis(2-(4-dimethoxyphosphoryl-3-methyl-1-pyridin-2-ylpyrazol-5-yl)phenolate)?
copper bis(2-(4-dimethoxyphosphoryl-3-methyl-1-pyridin-2-ylpyrazol-5-yl)phenolate) has a molecular weight of 780.17 g/mol, XLogP of 4.85, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for copper bis(2-(4-dimethoxyphosphoryl-3-methyl-1-pyridin-2-ylpyrazol-5-yl)phenolate) is sourced from PubChem (CID 71722124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).