2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pyrimidine-4-sulfonic acid

C15H10F2IrN3O3S- — CID 58675854

IUPAC2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pyrimidine-4-sulfonic acid
SMILESFc1c[c-]c(-c2ccccn2)c(F)c1.O=S(=O)(O)c1ccncn1.[Ir]
InChIInChI=1S/C11H6F2N.C4H4N2O3S.Ir/c12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;7-10(8,9)4-1-2-5-3-6-4;/h1-4,6-7H;1-3H,(H,7,8,9);/q-1;;
InChIKeyHYSSZBWXKKJNJU-UHFFFAOYSA-N
MW542.54 g/mol
LogP2.55
Rot. Bonds2

About 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pyrimidine-4-sulfonic acid

2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pyrimidine-4-sulfonic acid (PubChem CID 58675854) has the molecular formula C15H10F2IrN3O3S- and a molecular weight of 542.54 g/mol. Its IUPAC name is 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pyrimidine-4-sulfonic acid.

Molecular Properties

Compound Name2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pyrimidine-4-sulfonic acid
PubChem CID58675854
Molecular FormulaC15H10F2IrN3O3S-
Molecular Weight542.54 g/mol
Exact Mass543.00
IUPAC Name2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pyrimidine-4-sulfonic acid
SMILESFc1c[c-]c(-c2ccccn2)c(F)c1.O=S(=O)(O)c1ccncn1.[Ir]
InChIInChI=1S/C11H6F2N.C4H4N2O3S.Ir/c12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;7-10(8,9)4-1-2-5-3-6-4;/h1-4,6-7H;1-3H,(H,7,8,9);/q-1;;
InChIKeyHYSSZBWXKKJNJU-UHFFFAOYSA-N
XLogP2.55
TPSA93.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.54
LogP ≤ 52.55
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 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pyrimidine-4-sulfonic acid?
The IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pyrimidine-4-sulfonic acid (CID 58675854) is 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pyrimidine-4-sulfonic acid.
What is the SMILES notation for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pyrimidine-4-sulfonic acid?
The canonical SMILES for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pyrimidine-4-sulfonic acid is Fc1c[c-]c(-c2ccccn2)c(F)c1.O=S(=O)(O)c1ccncn1.[Ir].
What is the InChIKey of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pyrimidine-4-sulfonic acid?
The InChIKey is HYSSZBWXKKJNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F2N.C4H4N2O3S.Ir/c12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;7-10(8,9)4-1-2-5-3-6-4;/h1-4,6-7H;1-3H,(H,7,8,9);/q-1;;.
What are the key properties of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pyrimidine-4-sulfonic acid?
2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pyrimidine-4-sulfonic acid has a molecular weight of 542.54 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pyrimidine-4-sulfonic acid is sourced from PubChem (CID 58675854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).