3-(3,3,4,4,5,5,6,6,7,7-decafluoro-2-oxooctyl)pyridine-2-carboxylic acid;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);6,6,7,7,8,8,8-heptafluoro-5-hydroxy-2,2-dimethyloct-4-en-3-one;bis(iridium)

C68H44F25Ir2N5O5-4 — CID 159399189

About 3-(3,3,4,4,5,5,6,6,7,7-decafluoro-2-oxooctyl)pyridine-2-carboxylic acid;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);6,6,7,7,8,8,8-heptafluoro-5-hydroxy-2,2-dimethyloct-4-en-3-one;bis(iridium)

3-(3,3,4,4,5,5,6,6,7,7-decafluoro-2-oxooctyl)pyridine-2-carboxylic acid;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);6,6,7,7,8,8,8-heptafluoro-5-hydroxy-2,2-dimethyloct-4-en-3-one;bis(iridium) (PubChem CID 159399189) has the molecular formula C68H44F25Ir2N5O5-4 and a molecular weight of 1870.51 g/mol. Its IUPAC name is 3-(3,3,4,4,5,5,6,6,7,7-decafluoro-2-oxooctyl)pyridine-2-carboxylic acid;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);6,6,7,7,8,8,8-heptafluoro-5-hydroxy-2,2-dimethyloct-4-en-3-one;bis(iridium).

Molecular Properties

• Compound Name: 3-(3,3,4,4,5,5,6,6,7,7-decafluoro-2-oxooctyl)pyridine-2-carboxylic acid;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);6,6,7,7,8,8,8-heptafluoro-5-hydroxy-2,2-dimethyloct-4-en-3-one;bis(iridium)
• PubChem CID: 159399189
• Molecular Formula: C68H44F25Ir2N5O5-4
• Molecular Weight: 1870.51 g/mol
• Exact Mass: 1871.22
• IUPAC Name: 3-(3,3,4,4,5,5,6,6,7,7-decafluoro-2-oxooctyl)pyridine-2-carboxylic acid;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);6,6,7,7,8,8,8-heptafluoro-5-hydroxy-2,2-dimethyloct-4-en-3-one;bis(iridium)
• SMILES: CC(C)(C)C(=O)C=C(O)C(F)(F)C(F)(F)C(F)(F)F.CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Cc1cccnc1C(=O)O.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir].[Ir]
• InChI: InChI=1S/C14H9F10NO3.4C11H6F2N.C10H11F7O2.2Ir/c1-10(15,16)12(19,20)14(23,24)13(21,22)11(17,18)7(26)5-6-3-2-4-25-8(6)9(27)28;4*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17;;/h2-4H,5H2,1H3,(H,27,28);4*1-4,6-7H;4,19H,1-3H3;;/q;4*-1
• InChIKey: KWQGWIBBPQGXME-UHFFFAOYSA-N
• XLogP: 19.27
• TPSA: 156.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1870.51
LogP ≤ 5	19.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3,3,4,4,5,5,6,6,7,7-decafluoro-2-oxooctyl)pyridine-2-carboxylic acid;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);6,6,7,7,8,8,8-heptafluoro-5-hydroxy-2,2-dimethyloct-4-en-3-one;bis(iridium)?

The IUPAC name of 3-(3,3,4,4,5,5,6,6,7,7-decafluoro-2-oxooctyl)pyridine-2-carboxylic acid;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);6,6,7,7,8,8,8-heptafluoro-5-hydroxy-2,2-dimethyloct-4-en-3-one;bis(iridium) (CID 159399189) is 3-(3,3,4,4,5,5,6,6,7,7-decafluoro-2-oxooctyl)pyridine-2-carboxylic acid;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);6,6,7,7,8,8,8-heptafluoro-5-hydroxy-2,2-dimethyloct-4-en-3-one;bis(iridium).

What is the SMILES notation for 3-(3,3,4,4,5,5,6,6,7,7-decafluoro-2-oxooctyl)pyridine-2-carboxylic acid;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);6,6,7,7,8,8,8-heptafluoro-5-hydroxy-2,2-dimethyloct-4-en-3-one;bis(iridium)?

The canonical SMILES for 3-(3,3,4,4,5,5,6,6,7,7-decafluoro-2-oxooctyl)pyridine-2-carboxylic acid;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);6,6,7,7,8,8,8-heptafluoro-5-hydroxy-2,2-dimethyloct-4-en-3-one;bis(iridium) is CC(C)(C)C(=O)C=C(O)C(F)(F)C(F)(F)C(F)(F)F.CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Cc1cccnc1C(=O)O.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir].[Ir].

What is the InChIKey of 3-(3,3,4,4,5,5,6,6,7,7-decafluoro-2-oxooctyl)pyridine-2-carboxylic acid;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);6,6,7,7,8,8,8-heptafluoro-5-hydroxy-2,2-dimethyloct-4-en-3-one;bis(iridium)?

The InChIKey is KWQGWIBBPQGXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F10NO3.4C11H6F2N.C10H11F7O2.2Ir/c1-10(15,16)12(19,20)14(23,24)13(21,22)11(17,18)7(26)5-6-3-2-4-25-8(6)9(27)28;4*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17;;/h2-4H,5H2,1H3,(H,27,28);4*1-4,6-7H;4,19H,1-3H3;;/q;4*-1;;;.

What are the key properties of 3-(3,3,4,4,5,5,6,6,7,7-decafluoro-2-oxooctyl)pyridine-2-carboxylic acid;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);6,6,7,7,8,8,8-heptafluoro-5-hydroxy-2,2-dimethyloct-4-en-3-one;bis(iridium)?

3-(3,3,4,4,5,5,6,6,7,7-decafluoro-2-oxooctyl)pyridine-2-carboxylic acid;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);6,6,7,7,8,8,8-heptafluoro-5-hydroxy-2,2-dimethyloct-4-en-3-one;bis(iridium) has a molecular weight of 1870.51 g/mol, XLogP of 19.27, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,3,4,4,5,5,6,6,7,7-decafluoro-2-oxooctyl)pyridine-2-carboxylic acid;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);6,6,7,7,8,8,8-heptafluoro-5-hydroxy-2,2-dimethyloct-4-en-3-one;bis(iridium) is sourced from PubChem (CID 159399189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).