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

C17H12F3IrN2O4S- — CID 58675830

IUPACiridium;2-phenylpyridine;4-(trifluoromethoxy)pyridine-2-sulfonic acid
SMILESO=S(=O)(O)c1cc(OC(F)(F)F)ccn1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C11H8N.C6H4F3NO4S.Ir/c1-2-6-10(7-3-1)11-8-4-5-9-12-11;7-6(8,9)14-4-1-2-10-5(3-4)15(11,12)13;/h1-6,8-9H;1-3H,(H,11,12,13);/q-1;;
InChIKeySCAMGGXEOFWEOP-UHFFFAOYSA-N
MW589.57 g/mol
LogP3.77
Rot. Bonds3

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

iridium;2-phenylpyridine;4-(trifluoromethoxy)pyridine-2-sulfonic acid (PubChem CID 58675830) has the molecular formula C17H12F3IrN2O4S- and a molecular weight of 589.57 g/mol. Its IUPAC name is iridium;2-phenylpyridine;4-(trifluoromethoxy)pyridine-2-sulfonic acid.

Molecular Properties

Compound Nameiridium;2-phenylpyridine;4-(trifluoromethoxy)pyridine-2-sulfonic acid
PubChem CID58675830
Molecular FormulaC17H12F3IrN2O4S-
Molecular Weight589.57 g/mol
Exact Mass590.01
IUPAC Nameiridium;2-phenylpyridine;4-(trifluoromethoxy)pyridine-2-sulfonic acid
SMILESO=S(=O)(O)c1cc(OC(F)(F)F)ccn1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C11H8N.C6H4F3NO4S.Ir/c1-2-6-10(7-3-1)11-8-4-5-9-12-11;7-6(8,9)14-4-1-2-10-5(3-4)15(11,12)13;/h1-6,8-9H;1-3H,(H,11,12,13);/q-1;;
InChIKeySCAMGGXEOFWEOP-UHFFFAOYSA-N
XLogP3.77
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.57
LogP ≤ 53.77
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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Related Compounds

2-(2,4-Difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;pyridin-2-ylmethyl(trifluoromethylsulfonyl)azanide
CID 20807369
2-(4-Fluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;pyridin-2-ylmethyl(trifluoromethylsulfonyl)azanide
CID 20807380
Iridium;2-phenylpyridine;4-(trifluoromethyl)pyridine-2-sulfonic acid
CID 58675851
Iridium;2-phenylpyridine;5-(trifluoromethyl)pyridine-2-sulfonic acid
CID 58675858
2-[2-Fluoro-4-(trifluoromethoxy)benzene-6-id-1-yl]pyridine;iridium;6-(trifluoromethoxy)pyrimidine-4-sulfonic acid
CID 58675869
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;5-(trifluoromethoxy)pyridine-2-sulfonic acid
CID 58675879
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;pyridine-2-sulfonic acid
CID 58675919
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;iridium;pyridine-2-sulfonic acid
CID 57752176
2-(2,4-Difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;pyridine-2-sulfonic acid
CID 58675883
Iridium;4-methoxypyridine-2-sulfonic acid;2-phenylpyridine
CID 58675927

Frequently Asked Questions

What is the IUPAC name of iridium;2-phenylpyridine;4-(trifluoromethoxy)pyridine-2-sulfonic acid?
The IUPAC name of iridium;2-phenylpyridine;4-(trifluoromethoxy)pyridine-2-sulfonic acid (CID 58675830) is iridium;2-phenylpyridine;4-(trifluoromethoxy)pyridine-2-sulfonic acid.
What is the SMILES notation for iridium;2-phenylpyridine;4-(trifluoromethoxy)pyridine-2-sulfonic acid?
The canonical SMILES for iridium;2-phenylpyridine;4-(trifluoromethoxy)pyridine-2-sulfonic acid is O=S(=O)(O)c1cc(OC(F)(F)F)ccn1.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of iridium;2-phenylpyridine;4-(trifluoromethoxy)pyridine-2-sulfonic acid?
The InChIKey is SCAMGGXEOFWEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N.C6H4F3NO4S.Ir/c1-2-6-10(7-3-1)11-8-4-5-9-12-11;7-6(8,9)14-4-1-2-10-5(3-4)15(11,12)13;/h1-6,8-9H;1-3H,(H,11,12,13);/q-1;;.
What are the key properties of iridium;2-phenylpyridine;4-(trifluoromethoxy)pyridine-2-sulfonic acid?
iridium;2-phenylpyridine;4-(trifluoromethoxy)pyridine-2-sulfonic acid has a molecular weight of 589.57 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-phenylpyridine;4-(trifluoromethoxy)pyridine-2-sulfonic acid is sourced from PubChem (CID 58675830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).