hexasilver;tetrakis(2-(5-methylpyrazol-2-id-3-yl)-6-(5-methyl-1H-pyrazol-3-yl)pyridine);propan-2-one;dinitrate

C55H54Ag6N22O7 — CID 139150447

IUPAChexasilver;tetrakis(2-(5-methylpyrazol-2-id-3-yl)-6-(5-methyl-1H-pyrazol-3-yl)pyridine);propan-2-one;dinitrate
SMILESCC(C)=O.Cc1cc(-c2cccc(-c3cc(C)[nH]n3)n2)[n-]n1.Cc1cc(-c2cccc(-c3cc(C)[nH]n3)n2)[n-]n1.Cc1cc(-c2cccc(-c3cc(C)[nH]n3)n2)[n-]n1.Cc1cc(-c2cccc(-c3cc(C)[nH]n3)n2)[n-]n1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ag+].[Ag+].[Ag+].[Ag+].[Ag+].[Ag+]
InChIInChI=1S/4C13H12N5.C3H6O.6Ag.2NO3/c4*1-8-6-12(17-15-8)10-4-3-5-11(14-10)13-7-9(2)16-18-13;1-3(2)4;;;;;;;2*2-1(3)4/h4*3-7H,1-2H3,(H-,15,16,17,18);1-2H3;;;;;;;;/q4*-1;;6*+1;2*-1
InChIKeySHMNNMRYIKEKLL-UHFFFAOYSA-N
MW1782.39 g/mol
LogP8.53
Rot. Bonds8

About hexasilver;tetrakis(2-(5-methylpyrazol-2-id-3-yl)-6-(5-methyl-1H-pyrazol-3-yl)pyridine);propan-2-one;dinitrate

hexasilver;tetrakis(2-(5-methylpyrazol-2-id-3-yl)-6-(5-methyl-1H-pyrazol-3-yl)pyridine);propan-2-one;dinitrate (PubChem CID 139150447) has the molecular formula C55H54Ag6N22O7 and a molecular weight of 1782.39 g/mol. Its IUPAC name is hexasilver;tetrakis(2-(5-methylpyrazol-2-id-3-yl)-6-(5-methyl-1H-pyrazol-3-yl)pyridine);propan-2-one;dinitrate.

Molecular Properties

Compound Namehexasilver;tetrakis(2-(5-methylpyrazol-2-id-3-yl)-6-(5-methyl-1H-pyrazol-3-yl)pyridine);propan-2-one;dinitrate
PubChem CID139150447
Molecular FormulaC55H54Ag6N22O7
Molecular Weight1782.39 g/mol
Exact Mass1775.89
IUPAC Namehexasilver;tetrakis(2-(5-methylpyrazol-2-id-3-yl)-6-(5-methyl-1H-pyrazol-3-yl)pyridine);propan-2-one;dinitrate
SMILESCC(C)=O.Cc1cc(-c2cccc(-c3cc(C)[nH]n3)n2)[n-]n1.Cc1cc(-c2cccc(-c3cc(C)[nH]n3)n2)[n-]n1.Cc1cc(-c2cccc(-c3cc(C)[nH]n3)n2)[n-]n1.Cc1cc(-c2cccc(-c3cc(C)[nH]n3)n2)[n-]n1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ag+].[Ag+].[Ag+].[Ag+].[Ag+].[Ag+]
InChIInChI=1S/4C13H12N5.C3H6O.6Ag.2NO3/c4*1-8-6-12(17-15-8)10-4-3-5-11(14-10)13-7-9(2)16-18-13;1-3(2)4;;;;;;;2*2-1(3)4/h4*3-7H,1-2H3,(H-,15,16,17,18);1-2H3;;;;;;;;/q4*-1;;6*+1;2*-1
InChIKeySHMNNMRYIKEKLL-UHFFFAOYSA-N
XLogP8.53
TPSA423.71 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds8
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001782.39
LogP ≤ 58.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hexasilver;tetrakis(2-(5-methylpyrazol-2-id-3-yl)-6-(5-methyl-1H-pyrazol-3-yl)pyridine);propan-2-one;dinitrate?
The IUPAC name of hexasilver;tetrakis(2-(5-methylpyrazol-2-id-3-yl)-6-(5-methyl-1H-pyrazol-3-yl)pyridine);propan-2-one;dinitrate (CID 139150447) is hexasilver;tetrakis(2-(5-methylpyrazol-2-id-3-yl)-6-(5-methyl-1H-pyrazol-3-yl)pyridine);propan-2-one;dinitrate.
What is the SMILES notation for hexasilver;tetrakis(2-(5-methylpyrazol-2-id-3-yl)-6-(5-methyl-1H-pyrazol-3-yl)pyridine);propan-2-one;dinitrate?
The canonical SMILES for hexasilver;tetrakis(2-(5-methylpyrazol-2-id-3-yl)-6-(5-methyl-1H-pyrazol-3-yl)pyridine);propan-2-one;dinitrate is CC(C)=O.Cc1cc(-c2cccc(-c3cc(C)[nH]n3)n2)[n-]n1.Cc1cc(-c2cccc(-c3cc(C)[nH]n3)n2)[n-]n1.Cc1cc(-c2cccc(-c3cc(C)[nH]n3)n2)[n-]n1.Cc1cc(-c2cccc(-c3cc(C)[nH]n3)n2)[n-]n1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ag+].[Ag+].[Ag+].[Ag+].[Ag+].[Ag+].
What is the InChIKey of hexasilver;tetrakis(2-(5-methylpyrazol-2-id-3-yl)-6-(5-methyl-1H-pyrazol-3-yl)pyridine);propan-2-one;dinitrate?
The InChIKey is SHMNNMRYIKEKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/4C13H12N5.C3H6O.6Ag.2NO3/c4*1-8-6-12(17-15-8)10-4-3-5-11(14-10)13-7-9(2)16-18-13;1-3(2)4;;;;;;;2*2-1(3)4/h4*3-7H,1-2H3,(H-,15,16,17,18);1-2H3;;;;;;;;/q4*-1;;6*+1;2*-1.
What are the key properties of hexasilver;tetrakis(2-(5-methylpyrazol-2-id-3-yl)-6-(5-methyl-1H-pyrazol-3-yl)pyridine);propan-2-one;dinitrate?
hexasilver;tetrakis(2-(5-methylpyrazol-2-id-3-yl)-6-(5-methyl-1H-pyrazol-3-yl)pyridine);propan-2-one;dinitrate has a molecular weight of 1782.39 g/mol, XLogP of 8.53, 8 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for hexasilver;tetrakis(2-(5-methylpyrazol-2-id-3-yl)-6-(5-methyl-1H-pyrazol-3-yl)pyridine);propan-2-one;dinitrate is sourced from PubChem (CID 139150447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).