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

C29H20F3IrN2O3- — CID 58937596

IUPACiridium;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid;2-phenylquinoline
SMILESO=C(O)c1cccn(Cc2cccc(C(F)(F)F)c2)c1=O.[Ir].[c-]1ccccc1-c1ccc2ccccc2n1
InChIInChI=1S/C15H10N.C14H10F3NO3.Ir/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)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;/h1-6,8-11H;1-7H,8H2,(H,20,21);/q-1;;
InChIKeyUQFNNMBUEJAMCP-UHFFFAOYSA-N
MW693.70 g/mol
LogP6.31
Rot. Bonds4

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

iridium;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid;2-phenylquinoline (PubChem CID 58937596) 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;2-phenylquinoline.

Molecular Properties

Compound Nameiridium;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid;2-phenylquinoline
PubChem CID58937596
Molecular FormulaC29H20F3IrN2O3-
Molecular Weight693.70 g/mol
Exact Mass694.11
IUPAC Nameiridium;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid;2-phenylquinoline
SMILESO=C(O)c1cccn(Cc2cccc(C(F)(F)F)c2)c1=O.[Ir].[c-]1ccccc1-c1ccc2ccccc2n1
InChIInChI=1S/C15H10N.C14H10F3NO3.Ir/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)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;/h1-6,8-11H;1-7H,8H2,(H,20,21);/q-1;;
InChIKeyUQFNNMBUEJAMCP-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

(E)-4-(1,3-dihydropyrrolo[3,4-b]quinolin-2-yl)-4-oxobut-2-enoic acid
CID 5382461
8-Methyl-9-oxo-9,11-dihydroindolizino(1,2-b)quinoline-7-carboxylic acid
CID 287678
(Z)-4-(1,3-dihydropyrrolo[3,4-b]quinolin-2-yl)-4-oxobut-2-enoic acid
CID 5771627
2,2-difluoro-3-hydroxy-3-[8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]pentanoic acid
CID 23508743
3-[3-[1-[(2,3-Difluorophenyl)methyl]-6-oxo-3-pyridinyl]-5-fluoro-2-methylindol-1-yl]propanoic acid
CID 57505303
Iridium;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid;2-phenyl-3-phenylquinoxaline
CID 58937595
iridium;1-(3H-naphthalen-3-id-2-yl)isoquinoline;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid
CID 58937597
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
4-(4-fluorophenyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid
CID 71149325
6-[2-[(4,4-difluoropiperidin-1-yl)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid
CID 71284616
5-ethyl-4-hydroxy-6-[1-methyl-2-[[2-(trifluoromethyl)piperidin-1-yl]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid
CID 71284763

Frequently Asked Questions

What is the IUPAC name of iridium;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid;2-phenylquinoline?
The IUPAC name of iridium;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid;2-phenylquinoline (CID 58937596) is iridium;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid;2-phenylquinoline.
What is the SMILES notation for iridium;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid;2-phenylquinoline?
The canonical SMILES for iridium;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid;2-phenylquinoline is O=C(O)c1cccn(Cc2cccc(C(F)(F)F)c2)c1=O.[Ir].[c-]1ccccc1-c1ccc2ccccc2n1.
What is the InChIKey of iridium;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid;2-phenylquinoline?
The InChIKey is UQFNNMBUEJAMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N.C14H10F3NO3.Ir/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)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;/h1-6,8-11H;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;2-phenylquinoline?
iridium;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid;2-phenylquinoline 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;2-phenylquinoline is sourced from PubChem (CID 58937596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).