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

C17H13F2IrN2O4S- — CID 58675883

IUPAC2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;pyridine-2-sulfonic acid
SMILESCOc1ccnc(-c2[c-]cc(F)cc2F)c1.O=S(=O)(O)c1ccccn1.[Ir]
InChIInChI=1S/C12H8F2NO.C5H5NO3S.Ir/c1-16-9-4-5-15-12(7-9)10-3-2-8(13)6-11(10)14;7-10(8,9)5-3-1-2-4-6-5;/h2,4-7H,1H3;1-4H,(H,7,8,9);/q-1;;
InChIKeyLMGXZDLAPPOAMP-UHFFFAOYSA-N
MW571.58 g/mol
LogP3.16
Rot. Bonds3

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

2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;pyridine-2-sulfonic acid (PubChem CID 58675883) has the molecular formula C17H13F2IrN2O4S- and a molecular weight of 571.58 g/mol. Its IUPAC name is 2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;pyridine-2-sulfonic acid.

Molecular Properties

Compound Name2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;pyridine-2-sulfonic acid
PubChem CID58675883
Molecular FormulaC17H13F2IrN2O4S-
Molecular Weight571.58 g/mol
Exact Mass572.02
IUPAC Name2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;pyridine-2-sulfonic acid
SMILESCOc1ccnc(-c2[c-]cc(F)cc2F)c1.O=S(=O)(O)c1ccccn1.[Ir]
InChIInChI=1S/C12H8F2NO.C5H5NO3S.Ir/c1-16-9-4-5-15-12(7-9)10-3-2-8(13)6-11(10)14;7-10(8,9)5-3-1-2-4-6-5;/h2,4-7H,1H3;1-4H,(H,7,8,9);/q-1;;
InChIKeyLMGXZDLAPPOAMP-UHFFFAOYSA-N
XLogP3.16
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.58
LogP ≤ 53.16
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)-4-methoxypyridine;iridium;pyridine-2-sulfonic acid?
The IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;pyridine-2-sulfonic acid (CID 58675883) is 2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;pyridine-2-sulfonic acid.
What is the SMILES notation for 2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;pyridine-2-sulfonic acid?
The canonical SMILES for 2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;pyridine-2-sulfonic acid is COc1ccnc(-c2[c-]cc(F)cc2F)c1.O=S(=O)(O)c1ccccn1.[Ir].
What is the InChIKey of 2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;pyridine-2-sulfonic acid?
The InChIKey is LMGXZDLAPPOAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2NO.C5H5NO3S.Ir/c1-16-9-4-5-15-12(7-9)10-3-2-8(13)6-11(10)14;7-10(8,9)5-3-1-2-4-6-5;/h2,4-7H,1H3;1-4H,(H,7,8,9);/q-1;;.
What are the key properties of 2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;pyridine-2-sulfonic acid?
2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;pyridine-2-sulfonic acid has a molecular weight of 571.58 g/mol, XLogP of 3.16, 3 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)-4-methoxypyridine;iridium;pyridine-2-sulfonic acid is sourced from PubChem (CID 58675883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).