tris(2,6-difluoro-3-(4-fluoro-2-pyridinyl)-4H-pyridin-4-ide);2-(2,6-difluoro-4H-pyridin-4-id-3-yl)-N,N-dimethylpyridin-4-amine;2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;bis(4-hydroxypent-3-en-2-one);pentakis(iridium)

C67H45F19Ir5N11O6-5 — CID 158131852

About tris(2,6-difluoro-3-(4-fluoro-2-pyridinyl)-4H-pyridin-4-ide);2-(2,6-difluoro-4H-pyridin-4-id-3-yl)-N,N-dimethylpyridin-4-amine;2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;bis(4-hydroxypent-3-en-2-one);pentakis(iridium)

tris(2,6-difluoro-3-(4-fluoro-2-pyridinyl)-4H-pyridin-4-ide);2-(2,6-difluoro-4H-pyridin-4-id-3-yl)-N,N-dimethylpyridin-4-amine;2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;bis(4-hydroxypent-3-en-2-one);pentakis(iridium) (PubChem CID 158131852) has the molecular formula C67H45F19Ir5N11O6-5 and a molecular weight of 2422.21 g/mol. Its IUPAC name is tris(2,6-difluoro-3-(4-fluoro-2-pyridinyl)-4H-pyridin-4-ide);2-(2,6-difluoro-4H-pyridin-4-id-3-yl)-N,N-dimethylpyridin-4-amine;2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;bis(4-hydroxypent-3-en-2-one);pentakis(iridium).

Molecular Properties

• Compound Name: tris(2,6-difluoro-3-(4-fluoro-2-pyridinyl)-4H-pyridin-4-ide);2-(2,6-difluoro-4H-pyridin-4-id-3-yl)-N,N-dimethylpyridin-4-amine;2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;bis(4-hydroxypent-3-en-2-one);pentakis(iridium)
• PubChem CID: 158131852
• Molecular Formula: C67H45F19Ir5N11O6-5
• Molecular Weight: 2422.21 g/mol
• Exact Mass: 2425.14
• IUPAC Name: tris(2,6-difluoro-3-(4-fluoro-2-pyridinyl)-4H-pyridin-4-ide);2-(2,6-difluoro-4H-pyridin-4-id-3-yl)-N,N-dimethylpyridin-4-amine;2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;bis(4-hydroxypent-3-en-2-one);pentakis(iridium)
• SMILES: CC(=O)C=C(C)O.CC(=O)C=C(C)O.CN(C)c1ccnc(-c2[c-]cc(F)nc2F)c1.Fc1c[c-]c(-c2ccccn2)c(F)n1.Fc1ccnc(-c2[c-]cc(F)nc2F)c1.Fc1ccnc(-c2[c-]cc(F)nc2F)c1.Fc1ccnc(-c2[c-]cc(F)nc2F)c1.O=C(C=C(O)C(F)(F)F)C(F)(F)F.[Ir].[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C12H10F2N3.3C10H4F3N2.C10H5F2N2.C5H2F6O2.2C5H8O2.5Ir/c1-17(2)8-5-6-15-10(7-8)9-3-4-11(13)16-12(9)14;3*11-6-3-4-14-8(5-6)7-1-2-9(12)15-10(7)13;11-9-5-4-7(10(12)14-9)8-3-1-2-6-13-8;6-4(7,8)2(12)1-3(13)5(9,10)11;2*1-4(6)3-5(2)7;;;;;/h4-7H,1-2H3;3*2-5H;1-3,5-6H;1,12H;2*3,6H,1-2H3;;;;;/q5*-1
• InChIKey: KVSRKEUMPNKKNQ-UHFFFAOYSA-N
• XLogP: 15.78
• TPSA: 244.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2422.21
LogP ≤ 5	15.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tris(2,6-difluoro-3-(4-fluoro-2-pyridinyl)-4H-pyridin-4-ide);2-(2,6-difluoro-4H-pyridin-4-id-3-yl)-N,N-dimethylpyridin-4-amine;2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;bis(4-hydroxypent-3-en-2-one);pentakis(iridium)?

The IUPAC name of tris(2,6-difluoro-3-(4-fluoro-2-pyridinyl)-4H-pyridin-4-ide);2-(2,6-difluoro-4H-pyridin-4-id-3-yl)-N,N-dimethylpyridin-4-amine;2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;bis(4-hydroxypent-3-en-2-one);pentakis(iridium) (CID 158131852) is tris(2,6-difluoro-3-(4-fluoro-2-pyridinyl)-4H-pyridin-4-ide);2-(2,6-difluoro-4H-pyridin-4-id-3-yl)-N,N-dimethylpyridin-4-amine;2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;bis(4-hydroxypent-3-en-2-one);pentakis(iridium).

What is the SMILES notation for tris(2,6-difluoro-3-(4-fluoro-2-pyridinyl)-4H-pyridin-4-ide);2-(2,6-difluoro-4H-pyridin-4-id-3-yl)-N,N-dimethylpyridin-4-amine;2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;bis(4-hydroxypent-3-en-2-one);pentakis(iridium)?

The canonical SMILES for tris(2,6-difluoro-3-(4-fluoro-2-pyridinyl)-4H-pyridin-4-ide);2-(2,6-difluoro-4H-pyridin-4-id-3-yl)-N,N-dimethylpyridin-4-amine;2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;bis(4-hydroxypent-3-en-2-one);pentakis(iridium) is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CN(C)c1ccnc(-c2[c-]cc(F)nc2F)c1.Fc1c[c-]c(-c2ccccn2)c(F)n1.Fc1ccnc(-c2[c-]cc(F)nc2F)c1.Fc1ccnc(-c2[c-]cc(F)nc2F)c1.Fc1ccnc(-c2[c-]cc(F)nc2F)c1.O=C(C=C(O)C(F)(F)F)C(F)(F)F.[Ir].[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of tris(2,6-difluoro-3-(4-fluoro-2-pyridinyl)-4H-pyridin-4-ide);2-(2,6-difluoro-4H-pyridin-4-id-3-yl)-N,N-dimethylpyridin-4-amine;2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;bis(4-hydroxypent-3-en-2-one);pentakis(iridium)?

The InChIKey is KVSRKEUMPNKKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N3.3C10H4F3N2.C10H5F2N2.C5H2F6O2.2C5H8O2.5Ir/c1-17(2)8-5-6-15-10(7-8)9-3-4-11(13)16-12(9)14;3*11-6-3-4-14-8(5-6)7-1-2-9(12)15-10(7)13;11-9-5-4-7(10(12)14-9)8-3-1-2-6-13-8;6-4(7,8)2(12)1-3(13)5(9,10)11;2*1-4(6)3-5(2)7;;;;;/h4-7H,1-2H3;3*2-5H;1-3,5-6H;1,12H;2*3,6H,1-2H3;;;;;/q5*-1;;;;;;;;.

What are the key properties of tris(2,6-difluoro-3-(4-fluoro-2-pyridinyl)-4H-pyridin-4-ide);2-(2,6-difluoro-4H-pyridin-4-id-3-yl)-N,N-dimethylpyridin-4-amine;2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;bis(4-hydroxypent-3-en-2-one);pentakis(iridium)?

tris(2,6-difluoro-3-(4-fluoro-2-pyridinyl)-4H-pyridin-4-ide);2-(2,6-difluoro-4H-pyridin-4-id-3-yl)-N,N-dimethylpyridin-4-amine;2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;bis(4-hydroxypent-3-en-2-one);pentakis(iridium) has a molecular weight of 2422.21 g/mol, XLogP of 15.78, 9 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tris(2,6-difluoro-3-(4-fluoro-2-pyridinyl)-4H-pyridin-4-ide);2-(2,6-difluoro-4H-pyridin-4-id-3-yl)-N,N-dimethylpyridin-4-amine;2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;bis(4-hydroxypent-3-en-2-one);pentakis(iridium) is sourced from PubChem (CID 158131852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).