iridium;2-phenylpyridine;2,2,2-trifluoro-1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone

C18H10F6IrN2O-2 — CID 59431405

IUPACiridium;2-phenylpyridine;2,2,2-trifluoro-1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone
SMILESO=C(c1cc(C(F)(F)F)c[n-]1)C(F)(F)F.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C11H8N.C7H3F6NO.Ir/c1-2-6-10(7-3-1)11-8-4-5-9-12-11;8-6(9,10)3-1-4(14-2-3)5(15)7(11,12)13;/h1-6,8-9H;1-2H,(H,14,15);/q-1;;/p-1
InChIKeyKBRWQSYUPFBOMT-UHFFFAOYSA-M
MW576.50 g/mol
LogP4.95
Rot. Bonds2

About iridium;2-phenylpyridine;2,2,2-trifluoro-1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone

iridium;2-phenylpyridine;2,2,2-trifluoro-1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone (PubChem CID 59431405) has the molecular formula C18H10F6IrN2O-2 and a molecular weight of 576.50 g/mol. Its IUPAC name is iridium;2-phenylpyridine;2,2,2-trifluoro-1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone.

Molecular Properties

Compound Nameiridium;2-phenylpyridine;2,2,2-trifluoro-1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone
PubChem CID59431405
Molecular FormulaC18H10F6IrN2O-2
Molecular Weight576.50 g/mol
Exact Mass577.03
IUPAC Nameiridium;2-phenylpyridine;2,2,2-trifluoro-1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone
SMILESO=C(c1cc(C(F)(F)F)c[n-]1)C(F)(F)F.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C11H8N.C7H3F6NO.Ir/c1-2-6-10(7-3-1)11-8-4-5-9-12-11;8-6(9,10)3-1-4(14-2-3)5(15)7(11,12)13;/h1-6,8-9H;1-2H,(H,14,15);/q-1;;/p-1
InChIKeyKBRWQSYUPFBOMT-UHFFFAOYSA-M
XLogP4.95
TPSA44.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.50
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-3-phenyl-2-(pyridin-4-ylmethylidene)-3H-pyrrolizin-1-one
CID 76331906
(2Z)-3-phenyl-2-(pyridin-3-ylmethylidene)-3H-pyrrolizin-1-one
CID 76328231
2,2,2-Trifluoro-1-(2-methylindolizin-3-yl)ethan-1-one
CID 2322067
Ethanone, 1-(5-benzyl-1-vinyl-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2,2,2-trifluoro-
CID 6425415
[2-Fluoro-1-(trifluoromethyl)indolizin-3-yl]-phenylmethanone
CID 11162587
(1,2-Difluoroindolizin-3-yl)-phenylmethanone
CID 12008327
(2E)-2-[(4-fluorophenyl)methylidene]-3H-pyrrolizin-1-one
CID 24239277
1-(Phenylmethyl)-6-(trifluoroacetyl)pyrrolo[1,2-a]pyrazine
CID 129792034
2-[3,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;(Z)-4-oxopent-2-en-2-olate;palladium(2+)
CID 139180940
2-(3,5-dimethylpyrrol-1-id-2-yl)pyridine;(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate;palladium(2+)
CID 139180941
(2E)-2-benzylidene-3H-pyrrolizin-1-one
CID 20765060
Phenyl-[1-(trifluoromethyl)indolizin-3-yl]methanone
CID 15438193

Frequently Asked Questions

What is the IUPAC name of iridium;2-phenylpyridine;2,2,2-trifluoro-1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone?
The IUPAC name of iridium;2-phenylpyridine;2,2,2-trifluoro-1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone (CID 59431405) is iridium;2-phenylpyridine;2,2,2-trifluoro-1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone.
What is the SMILES notation for iridium;2-phenylpyridine;2,2,2-trifluoro-1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone?
The canonical SMILES for iridium;2-phenylpyridine;2,2,2-trifluoro-1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone is O=C(c1cc(C(F)(F)F)c[n-]1)C(F)(F)F.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of iridium;2-phenylpyridine;2,2,2-trifluoro-1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone?
The InChIKey is KBRWQSYUPFBOMT-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H8N.C7H3F6NO.Ir/c1-2-6-10(7-3-1)11-8-4-5-9-12-11;8-6(9,10)3-1-4(14-2-3)5(15)7(11,12)13;/h1-6,8-9H;1-2H,(H,14,15);/q-1;;/p-1.
What are the key properties of iridium;2-phenylpyridine;2,2,2-trifluoro-1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone?
iridium;2-phenylpyridine;2,2,2-trifluoro-1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone has a molecular weight of 576.50 g/mol, XLogP of 4.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-phenylpyridine;2,2,2-trifluoro-1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone is sourced from PubChem (CID 59431405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).