dicopper;hydrogen sulfate;methanol;bis(2-(3-pyridin-2-ylpyrazol-1-id-5-yl)pyridine)

C28H28Cu2N8O10S2 — CID 139082249

IUPACdicopper;hydrogen sulfate;methanol;bis(2-(3-pyridin-2-ylpyrazol-1-id-5-yl)pyridine)
SMILESCO.CO.O=S(=O)([O-])O.O=S(=O)([O-])O.[Cu+2].[Cu+2].c1ccc(-c2cc(-c3ccccn3)[n-]n2)nc1.c1ccc(-c2cc(-c3ccccn3)[n-]n2)nc1
InChIInChI=1S/2C13H9N4.2CH4O.2Cu.2H2O4S/c2*1-3-7-14-10(5-1)12-9-13(17-16-12)11-6-2-4-8-15-11;2*1-2;;;2*1-5(2,3)4/h2*1-9H;2*2H,1H3;;;2*(H2,1,2,3,4)/q2*-1;;;2*+2;;/p-2
InChIKeyPZUCMCKLCMELFO-UHFFFAOYSA-L
MW827.80 g/mol
LogP1.55
Rot. Bonds4

About dicopper;hydrogen sulfate;methanol;bis(2-(3-pyridin-2-ylpyrazol-1-id-5-yl)pyridine)

dicopper;hydrogen sulfate;methanol;bis(2-(3-pyridin-2-ylpyrazol-1-id-5-yl)pyridine) (PubChem CID 139082249) has the molecular formula C28H28Cu2N8O10S2 and a molecular weight of 827.80 g/mol. Its IUPAC name is dicopper;hydrogen sulfate;methanol;bis(2-(3-pyridin-2-ylpyrazol-1-id-5-yl)pyridine).

Molecular Properties

Compound Namedicopper;hydrogen sulfate;methanol;bis(2-(3-pyridin-2-ylpyrazol-1-id-5-yl)pyridine)
PubChem CID139082249
Molecular FormulaC28H28Cu2N8O10S2
Molecular Weight827.80 g/mol
Exact Mass826.00
IUPAC Namedicopper;hydrogen sulfate;methanol;bis(2-(3-pyridin-2-ylpyrazol-1-id-5-yl)pyridine)
SMILESCO.CO.O=S(=O)([O-])O.O=S(=O)([O-])O.[Cu+2].[Cu+2].c1ccc(-c2cc(-c3ccccn3)[n-]n2)nc1.c1ccc(-c2cc(-c3ccccn3)[n-]n2)nc1
InChIInChI=1S/2C13H9N4.2CH4O.2Cu.2H2O4S/c2*1-3-7-14-10(5-1)12-9-13(17-16-12)11-6-2-4-8-15-11;2*1-2;;;2*1-5(2,3)4/h2*1-9H;2*2H,1H3;;;2*(H2,1,2,3,4)/q2*-1;;;2*+2;;/p-2
InChIKeyPZUCMCKLCMELFO-UHFFFAOYSA-L
XLogP1.55
TPSA300.86 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.80
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze dicopper;hydrogen sulfate;methanol;bis(2-(3-pyridin-2-ylpyrazol-1-id-5-yl)pyridine) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dicopper;hydrogen sulfate;methanol;bis(2-(3-pyridin-2-ylpyrazol-1-id-5-yl)pyridine)?
The IUPAC name of dicopper;hydrogen sulfate;methanol;bis(2-(3-pyridin-2-ylpyrazol-1-id-5-yl)pyridine) (CID 139082249) is dicopper;hydrogen sulfate;methanol;bis(2-(3-pyridin-2-ylpyrazol-1-id-5-yl)pyridine).
What is the SMILES notation for dicopper;hydrogen sulfate;methanol;bis(2-(3-pyridin-2-ylpyrazol-1-id-5-yl)pyridine)?
The canonical SMILES for dicopper;hydrogen sulfate;methanol;bis(2-(3-pyridin-2-ylpyrazol-1-id-5-yl)pyridine) is CO.CO.O=S(=O)([O-])O.O=S(=O)([O-])O.[Cu+2].[Cu+2].c1ccc(-c2cc(-c3ccccn3)[n-]n2)nc1.c1ccc(-c2cc(-c3ccccn3)[n-]n2)nc1.
What is the InChIKey of dicopper;hydrogen sulfate;methanol;bis(2-(3-pyridin-2-ylpyrazol-1-id-5-yl)pyridine)?
The InChIKey is PZUCMCKLCMELFO-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H9N4.2CH4O.2Cu.2H2O4S/c2*1-3-7-14-10(5-1)12-9-13(17-16-12)11-6-2-4-8-15-11;2*1-2;;;2*1-5(2,3)4/h2*1-9H;2*2H,1H3;;;2*(H2,1,2,3,4)/q2*-1;;;2*+2;;/p-2.
What are the key properties of dicopper;hydrogen sulfate;methanol;bis(2-(3-pyridin-2-ylpyrazol-1-id-5-yl)pyridine)?
dicopper;hydrogen sulfate;methanol;bis(2-(3-pyridin-2-ylpyrazol-1-id-5-yl)pyridine) has a molecular weight of 827.80 g/mol, XLogP of 1.55, 4 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;hydrogen sulfate;methanol;bis(2-(3-pyridin-2-ylpyrazol-1-id-5-yl)pyridine) is sourced from PubChem (CID 139082249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).