5-(4-fluorophenyl)-3-phenyl-2-phenylpyrazine;iridium;pyridine-2-carboxylic acid

C28H19FIrN3O2- — CID 58991337

IUPAC5-(4-fluorophenyl)-3-phenyl-2-phenylpyrazine;iridium;pyridine-2-carboxylic acid
SMILESFc1ccc(-c2cnc(-c3[c-]cccc3)c(-c3ccccc3)n2)cc1.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C22H14FN2.C6H5NO2.Ir/c23-19-13-11-16(12-14-19)20-15-24-21(17-7-3-1-4-8-17)22(25-20)18-9-5-2-6-10-18;8-6(9)5-3-1-2-4-7-5;/h1-7,9-15H;1-4H,(H,8,9);/q-1;;
InChIKeyZWLSZJDUVIGQOB-UHFFFAOYSA-N
MW640.69 g/mol
LogP6.19
Rot. Bonds4

About 5-(4-fluorophenyl)-3-phenyl-2-phenylpyrazine;iridium;pyridine-2-carboxylic acid

5-(4-fluorophenyl)-3-phenyl-2-phenylpyrazine;iridium;pyridine-2-carboxylic acid (PubChem CID 58991337) has the molecular formula C28H19FIrN3O2- and a molecular weight of 640.69 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-3-phenyl-2-phenylpyrazine;iridium;pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-fluorophenyl)-3-phenyl-2-phenylpyrazine;iridium;pyridine-2-carboxylic acid
PubChem CID58991337
Molecular FormulaC28H19FIrN3O2-
Molecular Weight640.69 g/mol
Exact Mass641.11
IUPAC Name5-(4-fluorophenyl)-3-phenyl-2-phenylpyrazine;iridium;pyridine-2-carboxylic acid
SMILESFc1ccc(-c2cnc(-c3[c-]cccc3)c(-c3ccccc3)n2)cc1.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C22H14FN2.C6H5NO2.Ir/c23-19-13-11-16(12-14-19)20-15-24-21(17-7-3-1-4-8-17)22(25-20)18-9-5-2-6-10-18;8-6(9)5-3-1-2-4-7-5;/h1-7,9-15H;1-4H,(H,8,9);/q-1;;
InChIKeyZWLSZJDUVIGQOB-UHFFFAOYSA-N
XLogP6.19
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.69
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-3-phenyl-2-phenylpyrazine;iridium;pyridine-2-carboxylic acid?
The IUPAC name of 5-(4-fluorophenyl)-3-phenyl-2-phenylpyrazine;iridium;pyridine-2-carboxylic acid (CID 58991337) is 5-(4-fluorophenyl)-3-phenyl-2-phenylpyrazine;iridium;pyridine-2-carboxylic acid.
What is the SMILES notation for 5-(4-fluorophenyl)-3-phenyl-2-phenylpyrazine;iridium;pyridine-2-carboxylic acid?
The canonical SMILES for 5-(4-fluorophenyl)-3-phenyl-2-phenylpyrazine;iridium;pyridine-2-carboxylic acid is Fc1ccc(-c2cnc(-c3[c-]cccc3)c(-c3ccccc3)n2)cc1.O=C(O)c1ccccn1.[Ir].
What is the InChIKey of 5-(4-fluorophenyl)-3-phenyl-2-phenylpyrazine;iridium;pyridine-2-carboxylic acid?
The InChIKey is ZWLSZJDUVIGQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14FN2.C6H5NO2.Ir/c23-19-13-11-16(12-14-19)20-15-24-21(17-7-3-1-4-8-17)22(25-20)18-9-5-2-6-10-18;8-6(9)5-3-1-2-4-7-5;/h1-7,9-15H;1-4H,(H,8,9);/q-1;;.
What are the key properties of 5-(4-fluorophenyl)-3-phenyl-2-phenylpyrazine;iridium;pyridine-2-carboxylic acid?
5-(4-fluorophenyl)-3-phenyl-2-phenylpyrazine;iridium;pyridine-2-carboxylic acid has a molecular weight of 640.69 g/mol, XLogP of 6.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-3-phenyl-2-phenylpyrazine;iridium;pyridine-2-carboxylic acid is sourced from PubChem (CID 58991337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).