12H-imidazo[1,2-f]phenanthridin-12-ide;iridium;4-(trifluoromethyl)pyridine-2-carboxylic acid

C22H13F3IrN3O2- — CID 58162490

IUPAC12H-imidazo[1,2-f]phenanthridin-12-ide;iridium;4-(trifluoromethyl)pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(C(F)(F)F)ccn1.[Ir].[c-]1cccc2c1c1nccn1c1ccccc21
InChIInChI=1S/C15H9N2.C7H4F3NO2.Ir/c1-2-7-13-11(5-1)12-6-3-4-8-14(12)17-10-9-16-15(13)17;8-7(9,10)4-1-2-11-5(3-4)6(12)13;/h1-6,8-10H;1-3H,(H,12,13);/q-1;;
InChIKeySTMLGWLJNKFAPH-UHFFFAOYSA-N
MW600.58 g/mol
LogP5.24
Rot. Bonds1

About 12H-imidazo[1,2-f]phenanthridin-12-ide;iridium;4-(trifluoromethyl)pyridine-2-carboxylic acid

12H-imidazo[1,2-f]phenanthridin-12-ide;iridium;4-(trifluoromethyl)pyridine-2-carboxylic acid (PubChem CID 58162490) has the molecular formula C22H13F3IrN3O2- and a molecular weight of 600.58 g/mol. Its IUPAC name is 12H-imidazo[1,2-f]phenanthridin-12-ide;iridium;4-(trifluoromethyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name12H-imidazo[1,2-f]phenanthridin-12-ide;iridium;4-(trifluoromethyl)pyridine-2-carboxylic acid
PubChem CID58162490
Molecular FormulaC22H13F3IrN3O2-
Molecular Weight600.58 g/mol
Exact Mass601.06
IUPAC Name12H-imidazo[1,2-f]phenanthridin-12-ide;iridium;4-(trifluoromethyl)pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(C(F)(F)F)ccn1.[Ir].[c-]1cccc2c1c1nccn1c1ccccc21
InChIInChI=1S/C15H9N2.C7H4F3NO2.Ir/c1-2-7-13-11(5-1)12-6-3-4-8-14(12)17-10-9-16-15(13)17;8-7(9,10)4-1-2-11-5(3-4)6(12)13;/h1-6,8-10H;1-3H,(H,12,13);/q-1;;
InChIKeySTMLGWLJNKFAPH-UHFFFAOYSA-N
XLogP5.24
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.58
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

US10273222, Example 90
CID 86269082
US10273222, Example 91
CID 86269083
3-[4-(Trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carboxylic acid
CID 76314799
4-[(3S)-3-(1-benzylimidazol-2-yl)piperidin-1-yl]pyridine-2-carboxylic acid
CID 96581222
7-(2,2-dimethylpropyl)-2-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium;4-(trifluoromethyl)pyridine-2-carboxylic acid
CID 58162636
5-[1-[(2,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-4-oxo-8H-imidazo[2,1-b]purin-2-yl]pyridine-2-carboxylic acid
CID 58192385
(8E)-3-(4-fluorophenyl)-8-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-imidazo[1,2-a]pyridine-2-carboxylic acid
CID 58259723
4-(2,6-Dimethylphenyl)-3-phenyl-5-(trifluoromethyl)-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
CID 58426398
3-[Cyclohexyl(difluoro)methyl]-4-phenyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
CID 58426409
3-(1,1-Difluoroethyl)-4-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
CID 58426448
platinum;6-[2-[6-[6-(trifluoromethyl)-8H-purin-8-id-9-yl]-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid
CID 59646024
3-[4-(Trifluoromethyl)pyridin-3-yl]imidazo[1,5-a]pyridine-1-carboxylic acid
CID 59848497

Frequently Asked Questions

What is the IUPAC name of 12H-imidazo[1,2-f]phenanthridin-12-ide;iridium;4-(trifluoromethyl)pyridine-2-carboxylic acid?
The IUPAC name of 12H-imidazo[1,2-f]phenanthridin-12-ide;iridium;4-(trifluoromethyl)pyridine-2-carboxylic acid (CID 58162490) is 12H-imidazo[1,2-f]phenanthridin-12-ide;iridium;4-(trifluoromethyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 12H-imidazo[1,2-f]phenanthridin-12-ide;iridium;4-(trifluoromethyl)pyridine-2-carboxylic acid?
The canonical SMILES for 12H-imidazo[1,2-f]phenanthridin-12-ide;iridium;4-(trifluoromethyl)pyridine-2-carboxylic acid is O=C(O)c1cc(C(F)(F)F)ccn1.[Ir].[c-]1cccc2c1c1nccn1c1ccccc21.
What is the InChIKey of 12H-imidazo[1,2-f]phenanthridin-12-ide;iridium;4-(trifluoromethyl)pyridine-2-carboxylic acid?
The InChIKey is STMLGWLJNKFAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N2.C7H4F3NO2.Ir/c1-2-7-13-11(5-1)12-6-3-4-8-14(12)17-10-9-16-15(13)17;8-7(9,10)4-1-2-11-5(3-4)6(12)13;/h1-6,8-10H;1-3H,(H,12,13);/q-1;;.
What are the key properties of 12H-imidazo[1,2-f]phenanthridin-12-ide;iridium;4-(trifluoromethyl)pyridine-2-carboxylic acid?
12H-imidazo[1,2-f]phenanthridin-12-ide;iridium;4-(trifluoromethyl)pyridine-2-carboxylic acid has a molecular weight of 600.58 g/mol, XLogP of 5.24, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12H-imidazo[1,2-f]phenanthridin-12-ide;iridium;4-(trifluoromethyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 58162490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).