iridium;2-phenylpyridine;pyrimidine-4-sulfonic acid

C15H12IrN3O3S- — CID 58675896

IUPACiridium;2-phenylpyridine;pyrimidine-4-sulfonic acid
SMILESO=S(=O)(O)c1ccncn1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C11H8N.C4H4N2O3S.Ir/c1-2-6-10(7-3-1)11-8-4-5-9-12-11;7-10(8,9)4-1-2-5-3-6-4;/h1-6,8-9H;1-3H,(H,7,8,9);/q-1;;
InChIKeyOVHHQWSZQXZAAO-UHFFFAOYSA-N
MW506.56 g/mol
LogP2.27
Rot. Bonds2

About iridium;2-phenylpyridine;pyrimidine-4-sulfonic acid

iridium;2-phenylpyridine;pyrimidine-4-sulfonic acid (PubChem CID 58675896) has the molecular formula C15H12IrN3O3S- and a molecular weight of 506.56 g/mol. Its IUPAC name is iridium;2-phenylpyridine;pyrimidine-4-sulfonic acid.

Molecular Properties

Compound Nameiridium;2-phenylpyridine;pyrimidine-4-sulfonic acid
PubChem CID58675896
Molecular FormulaC15H12IrN3O3S-
Molecular Weight506.56 g/mol
Exact Mass507.02
IUPAC Nameiridium;2-phenylpyridine;pyrimidine-4-sulfonic acid
SMILESO=S(=O)(O)c1ccncn1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C11H8N.C4H4N2O3S.Ir/c1-2-6-10(7-3-1)11-8-4-5-9-12-11;7-10(8,9)4-1-2-5-3-6-4;/h1-6,8-9H;1-3H,(H,7,8,9);/q-1;;
InChIKeyOVHHQWSZQXZAAO-UHFFFAOYSA-N
XLogP2.27
TPSA93.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of iridium;2-phenylpyridine;pyrimidine-4-sulfonic acid?
The IUPAC name of iridium;2-phenylpyridine;pyrimidine-4-sulfonic acid (CID 58675896) is iridium;2-phenylpyridine;pyrimidine-4-sulfonic acid.
What is the SMILES notation for iridium;2-phenylpyridine;pyrimidine-4-sulfonic acid?
The canonical SMILES for iridium;2-phenylpyridine;pyrimidine-4-sulfonic acid is O=S(=O)(O)c1ccncn1.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of iridium;2-phenylpyridine;pyrimidine-4-sulfonic acid?
The InChIKey is OVHHQWSZQXZAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N.C4H4N2O3S.Ir/c1-2-6-10(7-3-1)11-8-4-5-9-12-11;7-10(8,9)4-1-2-5-3-6-4;/h1-6,8-9H;1-3H,(H,7,8,9);/q-1;;.
What are the key properties of iridium;2-phenylpyridine;pyrimidine-4-sulfonic acid?
iridium;2-phenylpyridine;pyrimidine-4-sulfonic acid has a molecular weight of 506.56 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-phenylpyridine;pyrimidine-4-sulfonic acid is sourced from PubChem (CID 58675896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).