iridium;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid;1-phenylisoquinoline

C29H20F3IrN2O3- — CID 58937598

IUPACiridium;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid;1-phenylisoquinoline
SMILESO=C(O)c1cccn(Cc2cccc(C(F)(F)F)c2)c1=O.[Ir].[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C15H10N.C14H10F3NO3.Ir/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;15-14(16,17)10-4-1-3-9(7-10)8-18-6-2-5-11(12(18)19)13(20)21;/h1-7,9-11H;1-7H,8H2,(H,20,21);/q-1;;
InChIKeyXIRODZPTQWOQSJ-UHFFFAOYSA-N
MW693.70 g/mol
LogP6.31
Rot. Bonds4

About iridium;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid;1-phenylisoquinoline

iridium;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid;1-phenylisoquinoline (PubChem CID 58937598) has the molecular formula C29H20F3IrN2O3- and a molecular weight of 693.70 g/mol. Its IUPAC name is iridium;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid;1-phenylisoquinoline.

Molecular Properties

Compound Nameiridium;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid;1-phenylisoquinoline
PubChem CID58937598
Molecular FormulaC29H20F3IrN2O3-
Molecular Weight693.70 g/mol
Exact Mass694.11
IUPAC Nameiridium;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid;1-phenylisoquinoline
SMILESO=C(O)c1cccn(Cc2cccc(C(F)(F)F)c2)c1=O.[Ir].[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C15H10N.C14H10F3NO3.Ir/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;15-14(16,17)10-4-1-3-9(7-10)8-18-6-2-5-11(12(18)19)13(20)21;/h1-7,9-11H;1-7H,8H2,(H,20,21);/q-1;;
InChIKeyXIRODZPTQWOQSJ-UHFFFAOYSA-N
XLogP6.31
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.70
LogP ≤ 56.31
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-[[4-(2-pyridinyl)phenyl]methyl]-4H-quinolizine-3-carboxylic acid
CID 45279631
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
(E)-3-[1-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]prop-2-enoic acid
CID 23047436
(E)-3-[3-(4-fluorophenyl)-1-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]prop-2-enoic acid
CID 23047458
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;1-(3H-naphthalen-3-id-2-yl)isoquinoline;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid
CID 58937597
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
3-[3-(4-Fluorophenyl)-1-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]prop-2-enoic acid
CID 68113075

Frequently Asked Questions

What is the IUPAC name of iridium;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid;1-phenylisoquinoline?
The IUPAC name of iridium;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid;1-phenylisoquinoline (CID 58937598) is iridium;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid;1-phenylisoquinoline.
What is the SMILES notation for iridium;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid;1-phenylisoquinoline?
The canonical SMILES for iridium;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid;1-phenylisoquinoline is O=C(O)c1cccn(Cc2cccc(C(F)(F)F)c2)c1=O.[Ir].[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of iridium;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid;1-phenylisoquinoline?
The InChIKey is XIRODZPTQWOQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N.C14H10F3NO3.Ir/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;15-14(16,17)10-4-1-3-9(7-10)8-18-6-2-5-11(12(18)19)13(20)21;/h1-7,9-11H;1-7H,8H2,(H,20,21);/q-1;;.
What are the key properties of iridium;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid;1-phenylisoquinoline?
iridium;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid;1-phenylisoquinoline has a molecular weight of 693.70 g/mol, XLogP of 6.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid;1-phenylisoquinoline is sourced from PubChem (CID 58937598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).