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

C24H15F3IrN4-2 — CID 59800447

IUPACiridium;1-phenylisoquinoline;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
SMILESFC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C15H10N.C9H5F3N3.Ir/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h1-7,9-11H;1-5H;/q2*-1;
InChIKeyMEZALPXYGRUZCB-UHFFFAOYSA-N
MW608.62 g/mol
LogP5.82
Rot. Bonds2

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

iridium;1-phenylisoquinoline;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (PubChem CID 59800447) has the molecular formula C24H15F3IrN4-2 and a molecular weight of 608.62 g/mol. Its IUPAC name is iridium;1-phenylisoquinoline;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

Molecular Properties

Compound Nameiridium;1-phenylisoquinoline;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
PubChem CID59800447
Molecular FormulaC24H15F3IrN4-2
Molecular Weight608.62 g/mol
Exact Mass609.09
IUPAC Nameiridium;1-phenylisoquinoline;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
SMILESFC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C15H10N.C9H5F3N3.Ir/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h1-7,9-11H;1-5H;/q2*-1;
InChIKeyMEZALPXYGRUZCB-UHFFFAOYSA-N
XLogP5.82
TPSA52.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.62
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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
8-(4-(1-methyl-1H-pyrazol-4-yl)phenyl)-2-(1-methyl-1H-pyrazol-5-yl)-1,6-naphthyridine
CID 118660621
4-(1-Ethyl-5-pyridazin-3-ylpyrazol-3-yl)isoquinoline
CID 137637650
8-(1-Ethyl-5-pyridazin-3-ylpyrazol-3-yl)isoquinoline
CID 137647007
1-(1-Ethyl-5-pyridazin-3-ylpyrazol-3-yl)isoquinoline
CID 137656030
4-(2-(6-isopropylpyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline
CID 9968513
US20230339900, Example 106
CID 162760947
2-(1-Methylpyrazol-3-yl)-8-[4-(1-methylpyrazol-4-yl)phenyl]-1,6-naphthyridine
CID 127044488

Frequently Asked Questions

What is the IUPAC name of iridium;1-phenylisoquinoline;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The IUPAC name of iridium;1-phenylisoquinoline;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (CID 59800447) is iridium;1-phenylisoquinoline;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.
What is the SMILES notation for iridium;1-phenylisoquinoline;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The canonical SMILES for iridium;1-phenylisoquinoline;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of iridium;1-phenylisoquinoline;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The InChIKey is MEZALPXYGRUZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N.C9H5F3N3.Ir/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h1-7,9-11H;1-5H;/q2*-1;.
What are the key properties of iridium;1-phenylisoquinoline;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
iridium;1-phenylisoquinoline;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine has a molecular weight of 608.62 g/mol, XLogP of 5.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;1-phenylisoquinoline;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is sourced from PubChem (CID 59800447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).