iridium;3-pyridin-2-yl-5-(trifluoromethyl)benzene-2-ide-1-carbonitrile;1-pyrrol-1-id-2-ylethanone

C19H12F3IrN3O-2 — CID 59431412

IUPACiridium;3-pyridin-2-yl-5-(trifluoromethyl)benzene-2-ide-1-carbonitrile;1-pyrrol-1-id-2-ylethanone
SMILESCC(=O)c1ccc[n-]1.N#Cc1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.[Ir]
InChIInChI=1S/C13H6F3N2.C6H7NO.Ir/c14-13(15,16)11-6-9(8-17)5-10(7-11)12-3-1-2-4-18-12;1-5(8)6-3-2-4-7-6;/h1-4,6-7H;2-4H,1H3,(H,7,8);/q-1;;/p-1
InChIKeyPFWAAMZDGXJJKS-UHFFFAOYSA-M
MW547.54 g/mol
LogP4.28
Rot. Bonds2

About iridium;3-pyridin-2-yl-5-(trifluoromethyl)benzene-2-ide-1-carbonitrile;1-pyrrol-1-id-2-ylethanone

iridium;3-pyridin-2-yl-5-(trifluoromethyl)benzene-2-ide-1-carbonitrile;1-pyrrol-1-id-2-ylethanone (PubChem CID 59431412) has the molecular formula C19H12F3IrN3O-2 and a molecular weight of 547.54 g/mol. Its IUPAC name is iridium;3-pyridin-2-yl-5-(trifluoromethyl)benzene-2-ide-1-carbonitrile;1-pyrrol-1-id-2-ylethanone.

Molecular Properties

Compound Nameiridium;3-pyridin-2-yl-5-(trifluoromethyl)benzene-2-ide-1-carbonitrile;1-pyrrol-1-id-2-ylethanone
PubChem CID59431412
Molecular FormulaC19H12F3IrN3O-2
Molecular Weight547.54 g/mol
Exact Mass548.06
IUPAC Nameiridium;3-pyridin-2-yl-5-(trifluoromethyl)benzene-2-ide-1-carbonitrile;1-pyrrol-1-id-2-ylethanone
SMILESCC(=O)c1ccc[n-]1.N#Cc1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.[Ir]
InChIInChI=1S/C13H6F3N2.C6H7NO.Ir/c14-13(15,16)11-6-9(8-17)5-10(7-11)12-3-1-2-4-18-12;1-5(8)6-3-2-4-7-6;/h1-4,6-7H;2-4H,1H3,(H,7,8);/q-1;;/p-1
InChIKeyPFWAAMZDGXJJKS-UHFFFAOYSA-M
XLogP4.28
TPSA67.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.54
LogP ≤ 54.28
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

Acetonitrile;palladium(2+);pyridine-2-carbonyl-[[2-(trifluoromethyl)benzene-6-id-1-yl]methyl]azanide
CID 121225893
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;iridium;pyridine-2-carbonyl-(2,2,2-trifluoroacetyl)azanide
CID 20807189
Iridium;phenyl(pyrrol-1-id-2-yl)methanone;2-phenyl-5-(trifluoromethyl)pyridine
CID 57894346
Iridium;1-pyrrol-1-id-2-ylethanone;1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole
CID 59431388
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;iridium;1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone
CID 59431390
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;iridium;1-[3-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone
CID 59431396
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone
CID 59431401
Iridium;2-phenylpyridine;2,2,2-trifluoro-1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone
CID 59431405
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1-pyrrol-1-id-2-ylethanone
CID 59431415
[2,4-Difluoro-5-(6-phenyl-2-pyridinyl)benzene-6-id-1-yl]-pyridin-2-ylmethanone;platinum(2+)
CID 57806633
Iridium;2-phenylpyridine;phenyl(pyrrol-1-id-2-yl)methanone
CID 57894350
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;iridium;(4-methylphenyl)-pyrrol-1-id-2-ylmethanone
CID 57894372

Frequently Asked Questions

What is the IUPAC name of iridium;3-pyridin-2-yl-5-(trifluoromethyl)benzene-2-ide-1-carbonitrile;1-pyrrol-1-id-2-ylethanone?
The IUPAC name of iridium;3-pyridin-2-yl-5-(trifluoromethyl)benzene-2-ide-1-carbonitrile;1-pyrrol-1-id-2-ylethanone (CID 59431412) is iridium;3-pyridin-2-yl-5-(trifluoromethyl)benzene-2-ide-1-carbonitrile;1-pyrrol-1-id-2-ylethanone.
What is the SMILES notation for iridium;3-pyridin-2-yl-5-(trifluoromethyl)benzene-2-ide-1-carbonitrile;1-pyrrol-1-id-2-ylethanone?
The canonical SMILES for iridium;3-pyridin-2-yl-5-(trifluoromethyl)benzene-2-ide-1-carbonitrile;1-pyrrol-1-id-2-ylethanone is CC(=O)c1ccc[n-]1.N#Cc1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.[Ir].
What is the InChIKey of iridium;3-pyridin-2-yl-5-(trifluoromethyl)benzene-2-ide-1-carbonitrile;1-pyrrol-1-id-2-ylethanone?
The InChIKey is PFWAAMZDGXJJKS-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H6F3N2.C6H7NO.Ir/c14-13(15,16)11-6-9(8-17)5-10(7-11)12-3-1-2-4-18-12;1-5(8)6-3-2-4-7-6;/h1-4,6-7H;2-4H,1H3,(H,7,8);/q-1;;/p-1.
What are the key properties of iridium;3-pyridin-2-yl-5-(trifluoromethyl)benzene-2-ide-1-carbonitrile;1-pyrrol-1-id-2-ylethanone?
iridium;3-pyridin-2-yl-5-(trifluoromethyl)benzene-2-ide-1-carbonitrile;1-pyrrol-1-id-2-ylethanone has a molecular weight of 547.54 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;3-pyridin-2-yl-5-(trifluoromethyl)benzene-2-ide-1-carbonitrile;1-pyrrol-1-id-2-ylethanone is sourced from PubChem (CID 59431412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).