7-(2,2-dimethylpropyl)-2-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium;4-(trifluoromethyl)pyridine-2-carboxylic acid

C28H25F3IrN3O2- — CID 58162636

IUPAC7-(2,2-dimethylpropyl)-2-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium;4-(trifluoromethyl)pyridine-2-carboxylic acid
SMILESCc1cn2c3ccc(CC(C)(C)C)cc3c3ccc[c-]c3c2n1.O=C(O)c1cc(C(F)(F)F)ccn1.[Ir]
InChIInChI=1S/C21H21N2.C7H4F3NO2.Ir/c1-14-13-23-19-10-9-15(12-21(2,3)4)11-18(19)16-7-5-6-8-17(16)20(23)22-14;8-7(9,10)4-1-2-11-5(3-4)6(12)13;/h5-7,9-11,13H,12H2,1-4H3;1-3H,(H,12,13);/q-1;;
InChIKeyWVSADZIUYXJKLJ-UHFFFAOYSA-N
MW684.74 g/mol
LogP7.13
Rot. Bonds2

About 7-(2,2-dimethylpropyl)-2-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium;4-(trifluoromethyl)pyridine-2-carboxylic acid

7-(2,2-dimethylpropyl)-2-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium;4-(trifluoromethyl)pyridine-2-carboxylic acid (PubChem CID 58162636) has the molecular formula C28H25F3IrN3O2- and a molecular weight of 684.74 g/mol. Its IUPAC name is 7-(2,2-dimethylpropyl)-2-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium;4-(trifluoromethyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name7-(2,2-dimethylpropyl)-2-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium;4-(trifluoromethyl)pyridine-2-carboxylic acid
PubChem CID58162636
Molecular FormulaC28H25F3IrN3O2-
Molecular Weight684.74 g/mol
Exact Mass685.15
IUPAC Name7-(2,2-dimethylpropyl)-2-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium;4-(trifluoromethyl)pyridine-2-carboxylic acid
SMILESCc1cn2c3ccc(CC(C)(C)C)cc3c3ccc[c-]c3c2n1.O=C(O)c1cc(C(F)(F)F)ccn1.[Ir]
InChIInChI=1S/C21H21N2.C7H4F3NO2.Ir/c1-14-13-23-19-10-9-15(12-21(2,3)4)11-18(19)16-7-5-6-8-17(16)20(23)22-14;8-7(9,10)4-1-2-11-5(3-4)6(12)13;/h5-7,9-11,13H,12H2,1-4H3;1-3H,(H,12,13);/q-1;;
InChIKeyWVSADZIUYXJKLJ-UHFFFAOYSA-N
XLogP7.13
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.74
LogP ≤ 57.13
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

12H-imidazo[1,2-f]phenanthridin-12-ide;iridium;4-(trifluoromethyl)pyridine-2-carboxylic acid
CID 58162490
(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
4-(4-Tert-butylphenyl)-3-(1,1-difluoroethyl)-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
CID 58426435
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
1-(Quinolin-2-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 68515927
6-[3-[[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]methyl]-2,7-dimethylbenzimidazol-5-yl]pyridine-2-carboxylic acid
CID 69803512
2,6-difluoro-4-(3-(quinolin-6-ylmethyl)-3H-imidazo[4,5-b]pyridin-5-yl)benzoic acid
CID 71767189
2-Fluoro-4-[3-(quinolin-6-ylmethyl)imidazo[4,5-b]pyridin-5-yl]benzoic acid
CID 89825963
3-[8-Fluoro-3-(quinolin-6-ylmethyl)imidazo[1,2-a]pyridin-6-yl]benzoic acid
CID 123180914
2-Fluoro-4-[8-fluoro-3-[fluoro(quinolin-6-yl)methyl]imidazo[1,2-a]pyridin-6-yl]benzoic acid
CID 123199115

Frequently Asked Questions

What is the IUPAC name of 7-(2,2-dimethylpropyl)-2-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium;4-(trifluoromethyl)pyridine-2-carboxylic acid?
The IUPAC name of 7-(2,2-dimethylpropyl)-2-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium;4-(trifluoromethyl)pyridine-2-carboxylic acid (CID 58162636) is 7-(2,2-dimethylpropyl)-2-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium;4-(trifluoromethyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 7-(2,2-dimethylpropyl)-2-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium;4-(trifluoromethyl)pyridine-2-carboxylic acid?
The canonical SMILES for 7-(2,2-dimethylpropyl)-2-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium;4-(trifluoromethyl)pyridine-2-carboxylic acid is Cc1cn2c3ccc(CC(C)(C)C)cc3c3ccc[c-]c3c2n1.O=C(O)c1cc(C(F)(F)F)ccn1.[Ir].
What is the InChIKey of 7-(2,2-dimethylpropyl)-2-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium;4-(trifluoromethyl)pyridine-2-carboxylic acid?
The InChIKey is WVSADZIUYXJKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N2.C7H4F3NO2.Ir/c1-14-13-23-19-10-9-15(12-21(2,3)4)11-18(19)16-7-5-6-8-17(16)20(23)22-14;8-7(9,10)4-1-2-11-5(3-4)6(12)13;/h5-7,9-11,13H,12H2,1-4H3;1-3H,(H,12,13);/q-1;;.
What are the key properties of 7-(2,2-dimethylpropyl)-2-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium;4-(trifluoromethyl)pyridine-2-carboxylic acid?
7-(2,2-dimethylpropyl)-2-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium;4-(trifluoromethyl)pyridine-2-carboxylic acid has a molecular weight of 684.74 g/mol, XLogP of 7.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,2-dimethylpropyl)-2-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium;4-(trifluoromethyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 58162636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).