iridium;4-propan-2-yl-2-[3-(trifluoromethylperoxysulfanyl)benzene-6-id-1-yl]pyridine;pyridine-2-sulfonic acid

C20H18F3IrN2O5S2- — CID 58675885

IUPACiridium;4-propan-2-yl-2-[3-(trifluoromethylperoxysulfanyl)benzene-6-id-1-yl]pyridine;pyridine-2-sulfonic acid
SMILESCC(C)c1ccnc(-c2[c-]ccc(SOOC(F)(F)F)c2)c1.O=S(=O)(O)c1ccccn1.[Ir]
InChIInChI=1S/C15H13F3NO2S.C5H5NO3S.Ir/c1-10(2)11-6-7-19-14(9-11)12-4-3-5-13(8-12)22-21-20-15(16,17)18;7-10(8,9)5-3-1-2-4-6-5;/h3,5-10H,1-2H3;1-4H,(H,7,8,9);/q-1;;
InChIKeyOALKLADTKDHVTM-UHFFFAOYSA-N
MW679.72 g/mol
LogP5.47
Rot. Bonds6

About iridium;4-propan-2-yl-2-[3-(trifluoromethylperoxysulfanyl)benzene-6-id-1-yl]pyridine;pyridine-2-sulfonic acid

iridium;4-propan-2-yl-2-[3-(trifluoromethylperoxysulfanyl)benzene-6-id-1-yl]pyridine;pyridine-2-sulfonic acid (PubChem CID 58675885) has the molecular formula C20H18F3IrN2O5S2- and a molecular weight of 679.72 g/mol. Its IUPAC name is iridium;4-propan-2-yl-2-[3-(trifluoromethylperoxysulfanyl)benzene-6-id-1-yl]pyridine;pyridine-2-sulfonic acid.

Molecular Properties

Compound Nameiridium;4-propan-2-yl-2-[3-(trifluoromethylperoxysulfanyl)benzene-6-id-1-yl]pyridine;pyridine-2-sulfonic acid
PubChem CID58675885
Molecular FormulaC20H18F3IrN2O5S2-
Molecular Weight679.72 g/mol
Exact Mass680.02
IUPAC Nameiridium;4-propan-2-yl-2-[3-(trifluoromethylperoxysulfanyl)benzene-6-id-1-yl]pyridine;pyridine-2-sulfonic acid
SMILESCC(C)c1ccnc(-c2[c-]ccc(SOOC(F)(F)F)c2)c1.O=S(=O)(O)c1ccccn1.[Ir]
InChIInChI=1S/C15H13F3NO2S.C5H5NO3S.Ir/c1-10(2)11-6-7-19-14(9-11)12-4-3-5-13(8-12)22-21-20-15(16,17)18;7-10(8,9)5-3-1-2-4-6-5;/h3,5-10H,1-2H3;1-4H,(H,7,8,9);/q-1;;
InChIKeyOALKLADTKDHVTM-UHFFFAOYSA-N
XLogP5.47
TPSA98.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.72
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze iridium;4-propan-2-yl-2-[3-(trifluoromethylperoxysulfanyl)benzene-6-id-1-yl]pyridine;pyridine-2-sulfonic acid with MolForge

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

Launch Full Analysis

Related Compounds

4-Tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;platinum(2+);bis(trifluoromethanesulfonate)
CID 139117502
4-Tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;palladium(2+);bis(trifluoromethanesulfonate)
CID 139150602
Dioxidanium;4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;platinum(2+);bis(trifluoromethanesulfonate)
CID 168347173
2,4-Dimethyl-6-phenylpyridine;iridium;(3-pyridin-2-ylbenzene-4-id-1-yl) trifluoromethanesulfonate
CID 57668841
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;5-(trifluoromethyl)pyridine-2-sulfonic acid
CID 58675827
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;4-(dimethylamino)pyridine-2-sulfonic acid;iridium
CID 58675848
Iridium;2-phenylpyridine;4-(trifluoromethyl)pyridine-2-sulfonic acid
CID 58675851
Iridium;2-phenylpyridine;5-(trifluoromethyl)pyridine-2-sulfonic acid
CID 58675858
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]-4-propan-2-ylpyridine;iridium;pyridine-2-sulfonic acid
CID 58675913
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;pyridine-2-sulfonic acid
CID 58675919
5-[2-(5-Fluoro-2-pyridinyl)propyl]-3-propan-2-ylpyridine-2-sulfonamide
CID 134493442
2-[3-Fluoro-2-(2-fluoro-3-pyridinyl)pyrrol-1-yl]sulfonyl-4,5-dimethylpyridine
CID 141360450

Frequently Asked Questions

What is the IUPAC name of iridium;4-propan-2-yl-2-[3-(trifluoromethylperoxysulfanyl)benzene-6-id-1-yl]pyridine;pyridine-2-sulfonic acid?
The IUPAC name of iridium;4-propan-2-yl-2-[3-(trifluoromethylperoxysulfanyl)benzene-6-id-1-yl]pyridine;pyridine-2-sulfonic acid (CID 58675885) is iridium;4-propan-2-yl-2-[3-(trifluoromethylperoxysulfanyl)benzene-6-id-1-yl]pyridine;pyridine-2-sulfonic acid.
What is the SMILES notation for iridium;4-propan-2-yl-2-[3-(trifluoromethylperoxysulfanyl)benzene-6-id-1-yl]pyridine;pyridine-2-sulfonic acid?
The canonical SMILES for iridium;4-propan-2-yl-2-[3-(trifluoromethylperoxysulfanyl)benzene-6-id-1-yl]pyridine;pyridine-2-sulfonic acid is CC(C)c1ccnc(-c2[c-]ccc(SOOC(F)(F)F)c2)c1.O=S(=O)(O)c1ccccn1.[Ir].
What is the InChIKey of iridium;4-propan-2-yl-2-[3-(trifluoromethylperoxysulfanyl)benzene-6-id-1-yl]pyridine;pyridine-2-sulfonic acid?
The InChIKey is OALKLADTKDHVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3NO2S.C5H5NO3S.Ir/c1-10(2)11-6-7-19-14(9-11)12-4-3-5-13(8-12)22-21-20-15(16,17)18;7-10(8,9)5-3-1-2-4-6-5;/h3,5-10H,1-2H3;1-4H,(H,7,8,9);/q-1;;.
What are the key properties of iridium;4-propan-2-yl-2-[3-(trifluoromethylperoxysulfanyl)benzene-6-id-1-yl]pyridine;pyridine-2-sulfonic acid?
iridium;4-propan-2-yl-2-[3-(trifluoromethylperoxysulfanyl)benzene-6-id-1-yl]pyridine;pyridine-2-sulfonic acid has a molecular weight of 679.72 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;4-propan-2-yl-2-[3-(trifluoromethylperoxysulfanyl)benzene-6-id-1-yl]pyridine;pyridine-2-sulfonic acid is sourced from PubChem (CID 58675885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).