6,6,7,7,8,8-hexafluoro-3-hydroxy-2,2-dimethylnon-3-en-5-one;iridium;iridium(3+);tetrakis(2-phenylpyridine);3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-(6-phenyl-3-pyridinyl)heptan-2-one

C73H55F17Ir2N5O3-2 — CID 159830776

About 6,6,7,7,8,8-hexafluoro-3-hydroxy-2,2-dimethylnon-3-en-5-one;iridium;iridium(3+);tetrakis(2-phenylpyridine);3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-(6-phenyl-3-pyridinyl)heptan-2-one

6,6,7,7,8,8-hexafluoro-3-hydroxy-2,2-dimethylnon-3-en-5-one;iridium;iridium(3+);tetrakis(2-phenylpyridine);3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-(6-phenyl-3-pyridinyl)heptan-2-one (PubChem CID 159830776) has the molecular formula C73H55F17Ir2N5O3-2 and a molecular weight of 1757.67 g/mol. Its IUPAC name is 6,6,7,7,8,8-hexafluoro-3-hydroxy-2,2-dimethylnon-3-en-5-one;iridium;iridium(3+);tetrakis(2-phenylpyridine);3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-(6-phenyl-3-pyridinyl)heptan-2-one.

Molecular Properties

• Compound Name: 6,6,7,7,8,8-hexafluoro-3-hydroxy-2,2-dimethylnon-3-en-5-one;iridium;iridium(3+);tetrakis(2-phenylpyridine);3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-(6-phenyl-3-pyridinyl)heptan-2-one
• PubChem CID: 159830776
• Molecular Formula: C73H55F17Ir2N5O3-2
• Molecular Weight: 1757.67 g/mol
• Exact Mass: 1758.33
• IUPAC Name: 6,6,7,7,8,8-hexafluoro-3-hydroxy-2,2-dimethylnon-3-en-5-one;iridium;iridium(3+);tetrakis(2-phenylpyridine);3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-(6-phenyl-3-pyridinyl)heptan-2-one
• SMILES: CC(C)(C)C(O)=CC(=O)C(F)(F)C(F)(F)C(C)(F)F.O=C(Cc1ccc(-c2[c-]cccc2)nc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Ir+3].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C18H9F11NO.C11H14F6O2.4C11H8N.2Ir/c19-14(20,15(21,22)16(23,24)17(25,26)18(27,28)29)13(31)8-10-6-7-12(30-9-10)11-4-2-1-3-5-11;1-8(2,3)6(18)5-7(19)10(14,15)11(16,17)9(4,12)13;4*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;/h1-4,6-7,9H,8H2;5,18H,1-4H3;4*1-6,8-9H;;/q-1;;4*-1;;+3
• InChIKey: OOJPXCRSLRDIPR-UHFFFAOYSA-N
• XLogP: 19.92
• TPSA: 118.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1757.67
LogP ≤ 5	19.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 6,6,7,7,8,8-hexafluoro-3-hydroxy-2,2-dimethylnon-3-en-5-one;iridium;iridium(3+);tetrakis(2-phenylpyridine);3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-(6-phenyl-3-pyridinyl)heptan-2-one?

The IUPAC name of 6,6,7,7,8,8-hexafluoro-3-hydroxy-2,2-dimethylnon-3-en-5-one;iridium;iridium(3+);tetrakis(2-phenylpyridine);3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-(6-phenyl-3-pyridinyl)heptan-2-one (CID 159830776) is 6,6,7,7,8,8-hexafluoro-3-hydroxy-2,2-dimethylnon-3-en-5-one;iridium;iridium(3+);tetrakis(2-phenylpyridine);3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-(6-phenyl-3-pyridinyl)heptan-2-one.

What is the SMILES notation for 6,6,7,7,8,8-hexafluoro-3-hydroxy-2,2-dimethylnon-3-en-5-one;iridium;iridium(3+);tetrakis(2-phenylpyridine);3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-(6-phenyl-3-pyridinyl)heptan-2-one?

The canonical SMILES for 6,6,7,7,8,8-hexafluoro-3-hydroxy-2,2-dimethylnon-3-en-5-one;iridium;iridium(3+);tetrakis(2-phenylpyridine);3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-(6-phenyl-3-pyridinyl)heptan-2-one is CC(C)(C)C(O)=CC(=O)C(F)(F)C(F)(F)C(C)(F)F.O=C(Cc1ccc(-c2[c-]cccc2)nc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Ir+3].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.

What is the InChIKey of 6,6,7,7,8,8-hexafluoro-3-hydroxy-2,2-dimethylnon-3-en-5-one;iridium;iridium(3+);tetrakis(2-phenylpyridine);3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-(6-phenyl-3-pyridinyl)heptan-2-one?

The InChIKey is OOJPXCRSLRDIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F11NO.C11H14F6O2.4C11H8N.2Ir/c19-14(20,15(21,22)16(23,24)17(25,26)18(27,28)29)13(31)8-10-6-7-12(30-9-10)11-4-2-1-3-5-11;1-8(2,3)6(18)5-7(19)10(14,15)11(16,17)9(4,12)13;4*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;/h1-4,6-7,9H,8H2;5,18H,1-4H3;4*1-6,8-9H;;/q-1;;4*-1;;+3.

What are the key properties of 6,6,7,7,8,8-hexafluoro-3-hydroxy-2,2-dimethylnon-3-en-5-one;iridium;iridium(3+);tetrakis(2-phenylpyridine);3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-(6-phenyl-3-pyridinyl)heptan-2-one?

6,6,7,7,8,8-hexafluoro-3-hydroxy-2,2-dimethylnon-3-en-5-one;iridium;iridium(3+);tetrakis(2-phenylpyridine);3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-(6-phenyl-3-pyridinyl)heptan-2-one has a molecular weight of 1757.67 g/mol, XLogP of 19.92, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6,6,7,7,8,8-hexafluoro-3-hydroxy-2,2-dimethylnon-3-en-5-one;iridium;iridium(3+);tetrakis(2-phenylpyridine);3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-(6-phenyl-3-pyridinyl)heptan-2-one is sourced from PubChem (CID 159830776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).