iridium;2-phenyl-3-phenylquinoxaline;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

C29H18F3IrN5-2 — CID 58184866

IUPACiridium;2-phenyl-3-phenylquinoxaline;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
SMILESFC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[c-]1ccccc1-c1nc2ccccc2nc1-c1ccccc1
InChIInChI=1S/C20H13N2.C9H5F3N3.Ir/c1-3-9-15(10-4-1)19-20(16-11-5-2-6-12-16)22-18-14-8-7-13-17(18)21-19;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h1-11,13-14H;1-5H;/q2*-1;
InChIKeyXLYNKICHBYXTHS-UHFFFAOYSA-N
MW685.71 g/mol
LogP6.88
Rot. Bonds3

About iridium;2-phenyl-3-phenylquinoxaline;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

iridium;2-phenyl-3-phenylquinoxaline;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (PubChem CID 58184866) has the molecular formula C29H18F3IrN5-2 and a molecular weight of 685.71 g/mol. Its IUPAC name is iridium;2-phenyl-3-phenylquinoxaline;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

Molecular Properties

Compound Nameiridium;2-phenyl-3-phenylquinoxaline;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
PubChem CID58184866
Molecular FormulaC29H18F3IrN5-2
Molecular Weight685.71 g/mol
Exact Mass686.12
IUPAC Nameiridium;2-phenyl-3-phenylquinoxaline;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
SMILESFC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[c-]1ccccc1-c1nc2ccccc2nc1-c1ccccc1
InChIInChI=1S/C20H13N2.C9H5F3N3.Ir/c1-3-9-15(10-4-1)19-20(16-11-5-2-6-12-16)22-18-14-8-7-13-17(18)21-19;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h1-11,13-14H;1-5H;/q2*-1;
InChIKeyXLYNKICHBYXTHS-UHFFFAOYSA-N
XLogP6.88
TPSA65.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.71
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Dihydropyrrolopyrazole, 7d
CID 9946092
4-[2-(6-Methyl-pyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-quinoline
CID 21992678
4-(2-(6-ethylpyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline
CID 21992913
4-(2-(Pyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline
CID 23546124
4-(2-(5-fluoropyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline
CID 44345925
6-(3,5-Dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine
CID 90426828
1-[(4,4-Difluorocyclohexyl)methyl]-6-(3,5-dimethyltriazol-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine
CID 118059767
US10377753, Example 131
CID 124175985
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]pyridin-3-yl]-3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridine
CID 137110540
US11530210, Example 39
CID 155388658
US11530210, Example 262
CID 155388700
US11530210, Example 184
CID 155388721

Frequently Asked Questions

What is the IUPAC name of iridium;2-phenyl-3-phenylquinoxaline;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The IUPAC name of iridium;2-phenyl-3-phenylquinoxaline;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (CID 58184866) is iridium;2-phenyl-3-phenylquinoxaline;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.
What is the SMILES notation for iridium;2-phenyl-3-phenylquinoxaline;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The canonical SMILES for iridium;2-phenyl-3-phenylquinoxaline;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[c-]1ccccc1-c1nc2ccccc2nc1-c1ccccc1.
What is the InChIKey of iridium;2-phenyl-3-phenylquinoxaline;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The InChIKey is XLYNKICHBYXTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N2.C9H5F3N3.Ir/c1-3-9-15(10-4-1)19-20(16-11-5-2-6-12-16)22-18-14-8-7-13-17(18)21-19;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h1-11,13-14H;1-5H;/q2*-1;.
What are the key properties of iridium;2-phenyl-3-phenylquinoxaline;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
iridium;2-phenyl-3-phenylquinoxaline;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine has a molecular weight of 685.71 g/mol, XLogP of 6.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-phenyl-3-phenylquinoxaline;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is sourced from PubChem (CID 58184866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).