4-(dimethylamino)pyridine-2-sulfonic acid;iridium;2-phenylpyridine

C18H18IrN3O3S- — CID 58675845

IUPAC4-(dimethylamino)pyridine-2-sulfonic acid;iridium;2-phenylpyridine
SMILESCN(C)c1ccnc(S(=O)(=O)O)c1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C11H8N.C7H10N2O3S.Ir/c1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-9(2)6-3-4-8-7(5-6)13(10,11)12;/h1-6,8-9H;3-5H,1-2H3,(H,10,11,12);/q-1;;
InChIKeyBAVCTZOLGFGZAK-UHFFFAOYSA-N
MW548.64 g/mol
LogP2.94
Rot. Bonds3

About 4-(dimethylamino)pyridine-2-sulfonic acid;iridium;2-phenylpyridine

4-(dimethylamino)pyridine-2-sulfonic acid;iridium;2-phenylpyridine (PubChem CID 58675845) has the molecular formula C18H18IrN3O3S- and a molecular weight of 548.64 g/mol. Its IUPAC name is 4-(dimethylamino)pyridine-2-sulfonic acid;iridium;2-phenylpyridine.

Molecular Properties

Compound Name4-(dimethylamino)pyridine-2-sulfonic acid;iridium;2-phenylpyridine
PubChem CID58675845
Molecular FormulaC18H18IrN3O3S-
Molecular Weight548.64 g/mol
Exact Mass549.07
IUPAC Name4-(dimethylamino)pyridine-2-sulfonic acid;iridium;2-phenylpyridine
SMILESCN(C)c1ccnc(S(=O)(=O)O)c1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C11H8N.C7H10N2O3S.Ir/c1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-9(2)6-3-4-8-7(5-6)13(10,11)12;/h1-6,8-9H;3-5H,1-2H3,(H,10,11,12);/q-1;;
InChIKeyBAVCTZOLGFGZAK-UHFFFAOYSA-N
XLogP2.94
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.64
LogP ≤ 52.94
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 4-(dimethylamino)pyridine-2-sulfonic acid;iridium;2-phenylpyridine?
The IUPAC name of 4-(dimethylamino)pyridine-2-sulfonic acid;iridium;2-phenylpyridine (CID 58675845) is 4-(dimethylamino)pyridine-2-sulfonic acid;iridium;2-phenylpyridine.
What is the SMILES notation for 4-(dimethylamino)pyridine-2-sulfonic acid;iridium;2-phenylpyridine?
The canonical SMILES for 4-(dimethylamino)pyridine-2-sulfonic acid;iridium;2-phenylpyridine is CN(C)c1ccnc(S(=O)(=O)O)c1.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 4-(dimethylamino)pyridine-2-sulfonic acid;iridium;2-phenylpyridine?
The InChIKey is BAVCTZOLGFGZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N.C7H10N2O3S.Ir/c1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-9(2)6-3-4-8-7(5-6)13(10,11)12;/h1-6,8-9H;3-5H,1-2H3,(H,10,11,12);/q-1;;.
What are the key properties of 4-(dimethylamino)pyridine-2-sulfonic acid;iridium;2-phenylpyridine?
4-(dimethylamino)pyridine-2-sulfonic acid;iridium;2-phenylpyridine has a molecular weight of 548.64 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)pyridine-2-sulfonic acid;iridium;2-phenylpyridine is sourced from PubChem (CID 58675845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).