iridium;1-(3H-naphthalen-3-id-2-yl)isoquinoline;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid

C33H22F3IrN2O3- — CID 58937597

IUPACiridium;1-(3H-naphthalen-3-id-2-yl)isoquinoline;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccn(Cc2cccc(C(F)(F)F)c2)c1=O.[Ir].[c-]1cc2ccccc2cc1-c1nccc2ccccc12
InChIInChI=1S/C19H12N.C14H10F3NO3.Ir/c1-2-7-16-13-17(10-9-14(16)5-1)19-18-8-4-3-6-15(18)11-12-20-19;15-14(16,17)10-4-1-3-9(7-10)8-18-6-2-5-11(12(18)19)13(20)21;/h1-9,11-13H;1-7H,8H2,(H,20,21);/q-1;;
InChIKeyCRUBGGXUBAEUOP-UHFFFAOYSA-N
MW743.76 g/mol
LogP7.47
Rot. Bonds4

About iridium;1-(3H-naphthalen-3-id-2-yl)isoquinoline;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid

iridium;1-(3H-naphthalen-3-id-2-yl)isoquinoline;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid (PubChem CID 58937597) has the molecular formula C33H22F3IrN2O3- and a molecular weight of 743.76 g/mol. Its IUPAC name is iridium;1-(3H-naphthalen-3-id-2-yl)isoquinoline;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Nameiridium;1-(3H-naphthalen-3-id-2-yl)isoquinoline;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid
PubChem CID58937597
Molecular FormulaC33H22F3IrN2O3-
Molecular Weight743.76 g/mol
Exact Mass744.12
IUPAC Nameiridium;1-(3H-naphthalen-3-id-2-yl)isoquinoline;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccn(Cc2cccc(C(F)(F)F)c2)c1=O.[Ir].[c-]1cc2ccccc2cc1-c1nccc2ccccc12
InChIInChI=1S/C19H12N.C14H10F3NO3.Ir/c1-2-7-16-13-17(10-9-14(16)5-1)19-18-8-4-3-6-15(18)11-12-20-19;15-14(16,17)10-4-1-3-9(7-10)8-18-6-2-5-11(12(18)19)13(20)21;/h1-9,11-13H;1-7H,8H2,(H,20,21);/q-1;;
InChIKeyCRUBGGXUBAEUOP-UHFFFAOYSA-N
XLogP7.47
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.76
LogP ≤ 57.47
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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Related Compounds

4-oxo-1-[(1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]quinolizine-3-carboxylic acid
CID 44219451
4-oxo-1-[(6-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]quinolizine-3-carboxylic acid
CID 53318906
(E)-3-[3-ethyl-1-(4-fluorophenyl)pyrrolo[2,1-a]isoquinolin-2-yl]prop-2-enoic acid
CID 23047413
Iridium;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid;2-phenyl-3-phenylquinoxaline
CID 58937595
Iridium;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid;2-phenylquinoline
CID 58937596
Iridium;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid;1-phenylisoquinoline
CID 58937598
2-(4-Fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline;iridium;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid
CID 58937600
3-[3-Ethyl-1-(4-fluorophenyl)pyrrolo[2,1-a]isoquinolin-2-yl]prop-2-enoic acid
CID 68113064
6-[3-[(dibenzylamino)methyl]-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 118951397
Iridium;molecular nitrogen;1-phenylisoquinoline;1-phenylisoquinoline;silver;2,2,2-trifluoroacetic acid
CID 157317764
2-(4-Fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline;tris(iridium);tris(2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid);1-phenylisoquinoline;2-phenyl-3-phenylquinoxaline
CID 160859376
bis(iridium);1-(3H-naphthalen-3-id-2-yl)isoquinoline;bis(2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid);2-phenylquinoline
CID 161163852

Frequently Asked Questions

What is the IUPAC name of iridium;1-(3H-naphthalen-3-id-2-yl)isoquinoline;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid?
The IUPAC name of iridium;1-(3H-naphthalen-3-id-2-yl)isoquinoline;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid (CID 58937597) is iridium;1-(3H-naphthalen-3-id-2-yl)isoquinoline;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for iridium;1-(3H-naphthalen-3-id-2-yl)isoquinoline;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for iridium;1-(3H-naphthalen-3-id-2-yl)isoquinoline;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid is O=C(O)c1cccn(Cc2cccc(C(F)(F)F)c2)c1=O.[Ir].[c-]1cc2ccccc2cc1-c1nccc2ccccc12.
What is the InChIKey of iridium;1-(3H-naphthalen-3-id-2-yl)isoquinoline;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid?
The InChIKey is CRUBGGXUBAEUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N.C14H10F3NO3.Ir/c1-2-7-16-13-17(10-9-14(16)5-1)19-18-8-4-3-6-15(18)11-12-20-19;15-14(16,17)10-4-1-3-9(7-10)8-18-6-2-5-11(12(18)19)13(20)21;/h1-9,11-13H;1-7H,8H2,(H,20,21);/q-1;;.
What are the key properties of iridium;1-(3H-naphthalen-3-id-2-yl)isoquinoline;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid?
iridium;1-(3H-naphthalen-3-id-2-yl)isoquinoline;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid has a molecular weight of 743.76 g/mol, XLogP of 7.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;1-(3H-naphthalen-3-id-2-yl)isoquinoline;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 58937597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).