6-fluoro-2-(3-methoxybenzene-6-id-1-yl)quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium

C27H31FIrNO3- — CID 59288877

About 6-fluoro-2-(3-methoxybenzene-6-id-1-yl)quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium

6-fluoro-2-(3-methoxybenzene-6-id-1-yl)quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium (PubChem CID 59288877) has the molecular formula C27H31FIrNO3- and a molecular weight of 628.76 g/mol. Its IUPAC name is 6-fluoro-2-(3-methoxybenzene-6-id-1-yl)quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium.

Molecular Properties

• Compound Name: 6-fluoro-2-(3-methoxybenzene-6-id-1-yl)quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
• PubChem CID: 59288877
• Molecular Formula: C27H31FIrNO3-
• Molecular Weight: 628.76 g/mol
• Exact Mass: 629.19
• IUPAC Name: 6-fluoro-2-(3-methoxybenzene-6-id-1-yl)quinoline;(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.COc1cc[c-]c(-c2ccc3cc(F)ccc3n2)c1.[Ir]
• InChI: InChI=1S/C16H11FNO.C11H20O2.Ir/c1-19-14-4-2-3-11(10-14)15-7-5-12-9-13(17)6-8-16(12)18-15;1-10(2,3)8(12)7-9(13)11(4,5)6;/h2,4-10H,1H3;7,12H,1-6H3;/q-1;;/b;8-7-
• InChIKey: LQZLPEMDGSEPEE-HXIBTQJOSA-N
• XLogP: 6.94
• TPSA: 59.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.76
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 6-fluoro-2-(3-methoxybenzene-6-id-1-yl)quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?

The IUPAC name of 6-fluoro-2-(3-methoxybenzene-6-id-1-yl)quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium (CID 59288877) is 6-fluoro-2-(3-methoxybenzene-6-id-1-yl)quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium.

What is the SMILES notation for 6-fluoro-2-(3-methoxybenzene-6-id-1-yl)quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?

The canonical SMILES for 6-fluoro-2-(3-methoxybenzene-6-id-1-yl)quinoline;(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.COc1cc[c-]c(-c2ccc3cc(F)ccc3n2)c1.[Ir].

What is the InChIKey of 6-fluoro-2-(3-methoxybenzene-6-id-1-yl)quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?

The InChIKey is LQZLPEMDGSEPEE-HXIBTQJOSA-N. The full InChI is InChI=1S/C16H11FNO.C11H20O2.Ir/c1-19-14-4-2-3-11(10-14)15-7-5-12-9-13(17)6-8-16(12)18-15;1-10(2,3)8(12)7-9(13)11(4,5)6;/h2,4-10H,1H3;7,12H,1-6H3;/q-1;;/b;8-7-;.

What are the key properties of 6-fluoro-2-(3-methoxybenzene-6-id-1-yl)quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?

6-fluoro-2-(3-methoxybenzene-6-id-1-yl)quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium has a molecular weight of 628.76 g/mol, XLogP of 6.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-2-(3-methoxybenzene-6-id-1-yl)quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium is sourced from PubChem (CID 59288877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).