1-[6-(3,3,4,4,5,6-hexafluorocyclohexa-1,5-dien-1-yl)-4-methyl-3-pyridinyl]ethanone;pentakis(iridium);5-methyl-2-(3,3,6,6-tetrafluoro-4,4,5,5-tetramethylcyclohexen-1-yl)pyridine;2-(4,4,5,5-tetrafluorocyclohexen-1-yl)pyridine;2-(3,4,5,5-tetrafluorocyclopenta-1,3-dien-1-yl)pyridine;2,2,4,4-tetrafluoro-1-methyl-6-(4-methyl-2-pyridinyl)-3,5-dihydropyridin-5-ide

C63H49F22Ir5N6O-5 — CID 157330949

About 1-[6-(3,3,4,4,5,6-hexafluorocyclohexa-1,5-dien-1-yl)-4-methyl-3-pyridinyl]ethanone;pentakis(iridium);5-methyl-2-(3,3,6,6-tetrafluoro-4,4,5,5-tetramethylcyclohexen-1-yl)pyridine;2-(4,4,5,5-tetrafluorocyclohexen-1-yl)pyridine;2-(3,4,5,5-tetrafluorocyclopenta-1,3-dien-1-yl)pyridine;2,2,4,4-tetrafluoro-1-methyl-6-(4-methyl-2-pyridinyl)-3,5-dihydropyridin-5-ide

1-[6-(3,3,4,4,5,6-hexafluorocyclohexa-1,5-dien-1-yl)-4-methyl-3-pyridinyl]ethanone;pentakis(iridium);5-methyl-2-(3,3,6,6-tetrafluoro-4,4,5,5-tetramethylcyclohexen-1-yl)pyridine;2-(4,4,5,5-tetrafluorocyclohexen-1-yl)pyridine;2-(3,4,5,5-tetrafluorocyclopenta-1,3-dien-1-yl)pyridine;2,2,4,4-tetrafluoro-1-methyl-6-(4-methyl-2-pyridinyl)-3,5-dihydropyridin-5-ide (PubChem CID 157330949) has the molecular formula C63H49F22Ir5N6O-5 and a molecular weight of 2285.17 g/mol. Its IUPAC name is 1-[6-(3,3,4,4,5,6-hexafluorocyclohexa-1,5-dien-1-yl)-4-methyl-3-pyridinyl]ethanone;pentakis(iridium);5-methyl-2-(3,3,6,6-tetrafluoro-4,4,5,5-tetramethylcyclohexen-1-yl)pyridine;2-(4,4,5,5-tetrafluorocyclohexen-1-yl)pyridine;2-(3,4,5,5-tetrafluorocyclopenta-1,3-dien-1-yl)pyridine;2,2,4,4-tetrafluoro-1-methyl-6-(4-methyl-2-pyridinyl)-3,5-dihydropyridin-5-ide.

Molecular Properties

• Compound Name: 1-[6-(3,3,4,4,5,6-hexafluorocyclohexa-1,5-dien-1-yl)-4-methyl-3-pyridinyl]ethanone;pentakis(iridium);5-methyl-2-(3,3,6,6-tetrafluoro-4,4,5,5-tetramethylcyclohexen-1-yl)pyridine;2-(4,4,5,5-tetrafluorocyclohexen-1-yl)pyridine;2-(3,4,5,5-tetrafluorocyclopenta-1,3-dien-1-yl)pyridine;2,2,4,4-tetrafluoro-1-methyl-6-(4-methyl-2-pyridinyl)-3,5-dihydropyridin-5-ide
• PubChem CID: 157330949
• Molecular Formula: C63H49F22Ir5N6O-5
• Molecular Weight: 2285.17 g/mol
• Exact Mass: 2288.18
• IUPAC Name: 1-[6-(3,3,4,4,5,6-hexafluorocyclohexa-1,5-dien-1-yl)-4-methyl-3-pyridinyl]ethanone;pentakis(iridium);5-methyl-2-(3,3,6,6-tetrafluoro-4,4,5,5-tetramethylcyclohexen-1-yl)pyridine;2-(4,4,5,5-tetrafluorocyclohexen-1-yl)pyridine;2-(3,4,5,5-tetrafluorocyclopenta-1,3-dien-1-yl)pyridine;2,2,4,4-tetrafluoro-1-methyl-6-(4-methyl-2-pyridinyl)-3,5-dihydropyridin-5-ide
• SMILES: CC(=O)c1cnc(C2=[C-]C(F)(F)C(F)(F)C(F)=C2F)cc1C.Cc1ccc(C2=[C-]C(F)(F)C(C)(C)C(C)(C)C2(F)F)nc1.Cc1ccnc(C2=[C-]C(F)(F)CC(F)(F)N2C)c1.FC1(F)C[C-]=C(c2ccccn2)CC1(F)F.FC1=C(F)C(F)(F)C(c2ccccn2)=[C-]1.[Ir].[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C16H18F4N.C14H8F6NO.C12H11F4N2.C11H8F4N.C10H4F4N.5Ir/c1-10-6-7-12(21-9-10)11-8-15(17,18)13(2,3)14(4,5)16(11,19)20;1-6-3-10(21-5-9(6)7(2)22)8-4-13(17,18)14(19,20)12(16)11(8)15;1-8-3-4-17-9(5-8)10-6-11(13,14)7-12(15,16)18(10)2;12-10(13)5-4-8(7-11(10,14)15)9-3-1-2-6-16-9;11-7-5-6(10(13,14)9(7)12)8-3-1-2-4-15-8;;;;;/h6-7,9H,1-5H3;3,5H,1-2H3;3-5H,7H2,1-2H3;1-3,6H,5,7H2;1-4H;;;;;/q5*-1
• InChIKey: WPQXADZPEPNUFC-UHFFFAOYSA-N
• XLogP: 18.61
• TPSA: 84.76 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2285.17
LogP ≤ 5	18.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3,3,4,4,5,6-hexafluorocyclohexa-1,5-dien-1-yl)-4-methyl-3-pyridinyl]ethanone;pentakis(iridium);5-methyl-2-(3,3,6,6-tetrafluoro-4,4,5,5-tetramethylcyclohexen-1-yl)pyridine;2-(4,4,5,5-tetrafluorocyclohexen-1-yl)pyridine;2-(3,4,5,5-tetrafluorocyclopenta-1,3-dien-1-yl)pyridine;2,2,4,4-tetrafluoro-1-methyl-6-(4-methyl-2-pyridinyl)-3,5-dihydropyridin-5-ide?

The IUPAC name of 1-[6-(3,3,4,4,5,6-hexafluorocyclohexa-1,5-dien-1-yl)-4-methyl-3-pyridinyl]ethanone;pentakis(iridium);5-methyl-2-(3,3,6,6-tetrafluoro-4,4,5,5-tetramethylcyclohexen-1-yl)pyridine;2-(4,4,5,5-tetrafluorocyclohexen-1-yl)pyridine;2-(3,4,5,5-tetrafluorocyclopenta-1,3-dien-1-yl)pyridine;2,2,4,4-tetrafluoro-1-methyl-6-(4-methyl-2-pyridinyl)-3,5-dihydropyridin-5-ide (CID 157330949) is 1-[6-(3,3,4,4,5,6-hexafluorocyclohexa-1,5-dien-1-yl)-4-methyl-3-pyridinyl]ethanone;pentakis(iridium);5-methyl-2-(3,3,6,6-tetrafluoro-4,4,5,5-tetramethylcyclohexen-1-yl)pyridine;2-(4,4,5,5-tetrafluorocyclohexen-1-yl)pyridine;2-(3,4,5,5-tetrafluorocyclopenta-1,3-dien-1-yl)pyridine;2,2,4,4-tetrafluoro-1-methyl-6-(4-methyl-2-pyridinyl)-3,5-dihydropyridin-5-ide.

What is the SMILES notation for 1-[6-(3,3,4,4,5,6-hexafluorocyclohexa-1,5-dien-1-yl)-4-methyl-3-pyridinyl]ethanone;pentakis(iridium);5-methyl-2-(3,3,6,6-tetrafluoro-4,4,5,5-tetramethylcyclohexen-1-yl)pyridine;2-(4,4,5,5-tetrafluorocyclohexen-1-yl)pyridine;2-(3,4,5,5-tetrafluorocyclopenta-1,3-dien-1-yl)pyridine;2,2,4,4-tetrafluoro-1-methyl-6-(4-methyl-2-pyridinyl)-3,5-dihydropyridin-5-ide?

The canonical SMILES for 1-[6-(3,3,4,4,5,6-hexafluorocyclohexa-1,5-dien-1-yl)-4-methyl-3-pyridinyl]ethanone;pentakis(iridium);5-methyl-2-(3,3,6,6-tetrafluoro-4,4,5,5-tetramethylcyclohexen-1-yl)pyridine;2-(4,4,5,5-tetrafluorocyclohexen-1-yl)pyridine;2-(3,4,5,5-tetrafluorocyclopenta-1,3-dien-1-yl)pyridine;2,2,4,4-tetrafluoro-1-methyl-6-(4-methyl-2-pyridinyl)-3,5-dihydropyridin-5-ide is CC(=O)c1cnc(C2=[C-]C(F)(F)C(F)(F)C(F)=C2F)cc1C.Cc1ccc(C2=[C-]C(F)(F)C(C)(C)C(C)(C)C2(F)F)nc1.Cc1ccnc(C2=[C-]C(F)(F)CC(F)(F)N2C)c1.FC1(F)C[C-]=C(c2ccccn2)CC1(F)F.FC1=C(F)C(F)(F)C(c2ccccn2)=[C-]1.[Ir].[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of 1-[6-(3,3,4,4,5,6-hexafluorocyclohexa-1,5-dien-1-yl)-4-methyl-3-pyridinyl]ethanone;pentakis(iridium);5-methyl-2-(3,3,6,6-tetrafluoro-4,4,5,5-tetramethylcyclohexen-1-yl)pyridine;2-(4,4,5,5-tetrafluorocyclohexen-1-yl)pyridine;2-(3,4,5,5-tetrafluorocyclopenta-1,3-dien-1-yl)pyridine;2,2,4,4-tetrafluoro-1-methyl-6-(4-methyl-2-pyridinyl)-3,5-dihydropyridin-5-ide?

The InChIKey is WPQXADZPEPNUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F4N.C14H8F6NO.C12H11F4N2.C11H8F4N.C10H4F4N.5Ir/c1-10-6-7-12(21-9-10)11-8-15(17,18)13(2,3)14(4,5)16(11,19)20;1-6-3-10(21-5-9(6)7(2)22)8-4-13(17,18)14(19,20)12(16)11(8)15;1-8-3-4-17-9(5-8)10-6-11(13,14)7-12(15,16)18(10)2;12-10(13)5-4-8(7-11(10,14)15)9-3-1-2-6-16-9;11-7-5-6(10(13,14)9(7)12)8-3-1-2-4-15-8;;;;;/h6-7,9H,1-5H3;3,5H,1-2H3;3-5H,7H2,1-2H3;1-3,6H,5,7H2;1-4H;;;;;/q5*-1;;;;;.

What are the key properties of 1-[6-(3,3,4,4,5,6-hexafluorocyclohexa-1,5-dien-1-yl)-4-methyl-3-pyridinyl]ethanone;pentakis(iridium);5-methyl-2-(3,3,6,6-tetrafluoro-4,4,5,5-tetramethylcyclohexen-1-yl)pyridine;2-(4,4,5,5-tetrafluorocyclohexen-1-yl)pyridine;2-(3,4,5,5-tetrafluorocyclopenta-1,3-dien-1-yl)pyridine;2,2,4,4-tetrafluoro-1-methyl-6-(4-methyl-2-pyridinyl)-3,5-dihydropyridin-5-ide?

1-[6-(3,3,4,4,5,6-hexafluorocyclohexa-1,5-dien-1-yl)-4-methyl-3-pyridinyl]ethanone;pentakis(iridium);5-methyl-2-(3,3,6,6-tetrafluoro-4,4,5,5-tetramethylcyclohexen-1-yl)pyridine;2-(4,4,5,5-tetrafluorocyclohexen-1-yl)pyridine;2-(3,4,5,5-tetrafluorocyclopenta-1,3-dien-1-yl)pyridine;2,2,4,4-tetrafluoro-1-methyl-6-(4-methyl-2-pyridinyl)-3,5-dihydropyridin-5-ide has a molecular weight of 2285.17 g/mol, XLogP of 18.61, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(3,3,4,4,5,6-hexafluorocyclohexa-1,5-dien-1-yl)-4-methyl-3-pyridinyl]ethanone;pentakis(iridium);5-methyl-2-(3,3,6,6-tetrafluoro-4,4,5,5-tetramethylcyclohexen-1-yl)pyridine;2-(4,4,5,5-tetrafluorocyclohexen-1-yl)pyridine;2-(3,4,5,5-tetrafluorocyclopenta-1,3-dien-1-yl)pyridine;2,2,4,4-tetrafluoro-1-methyl-6-(4-methyl-2-pyridinyl)-3,5-dihydropyridin-5-ide is sourced from PubChem (CID 157330949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).