2-[2-fluoro-5-(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium

C24H28F4IrNO2- — CID 58611303

About 2-[2-fluoro-5-(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium

2-[2-fluoro-5-(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium (PubChem CID 58611303) has the molecular formula C24H28F4IrNO2- and a molecular weight of 630.70 g/mol. Its IUPAC name is 2-[2-fluoro-5-(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium.

Molecular Properties

• Compound Name: 2-[2-fluoro-5-(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
• PubChem CID: 58611303
• Molecular Formula: C24H28F4IrNO2-
• Molecular Weight: 630.70 g/mol
• Exact Mass: 631.17
• IUPAC Name: 2-[2-fluoro-5-(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
• SMILES: CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.Cc1ccnc(-c2[c-]c(C(F)(F)F)ccc2F)c1.[Ir]
• InChI: InChI=1S/C13H8F4N.C11H20O2.Ir/c1-8-4-5-18-12(6-8)10-7-9(13(15,16)17)2-3-11(10)14;1-10(2,3)8(12)7-9(13)11(4,5)6;/h2-6H,1H3;7,12H,1-6H3;/q-1;;/b;8-7-
• InChIKey: KBYIKCNTYXPLKI-HXIBTQJOSA-N
• XLogP: 7.10
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.70
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-5-(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?

The IUPAC name of 2-[2-fluoro-5-(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium (CID 58611303) is 2-[2-fluoro-5-(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium.

What is the SMILES notation for 2-[2-fluoro-5-(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?

The canonical SMILES for 2-[2-fluoro-5-(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium is CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.Cc1ccnc(-c2[c-]c(C(F)(F)F)ccc2F)c1.[Ir].

What is the InChIKey of 2-[2-fluoro-5-(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?

The InChIKey is KBYIKCNTYXPLKI-HXIBTQJOSA-N. The full InChI is InChI=1S/C13H8F4N.C11H20O2.Ir/c1-8-4-5-18-12(6-8)10-7-9(13(15,16)17)2-3-11(10)14;1-10(2,3)8(12)7-9(13)11(4,5)6;/h2-6H,1H3;7,12H,1-6H3;/q-1;;/b;8-7-;.

What are the key properties of 2-[2-fluoro-5-(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?

2-[2-fluoro-5-(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium has a molecular weight of 630.70 g/mol, XLogP of 7.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-fluoro-5-(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium is sourced from PubChem (CID 58611303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).