(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine

C29H34IrNO2- — CID 58239768

About (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine

(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine (PubChem CID 58239768) has the molecular formula C29H34IrNO2- and a molecular weight of 620.81 g/mol. Its IUPAC name is (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine.

Molecular Properties

• Compound Name: (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine
• PubChem CID: 58239768
• Molecular Formula: C29H34IrNO2-
• Molecular Weight: 620.81 g/mol
• Exact Mass: 621.22
• IUPAC Name: (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine
• SMILES: CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.Cc1ccc(-c2[c-]ccc(-c3ccccc3)c2)nc1.[Ir]
• InChI: InChI=1S/C18H14N.C11H20O2.Ir/c1-14-10-11-18(19-13-14)17-9-5-8-16(12-17)15-6-3-2-4-7-15;1-10(2,3)8(12)7-9(13)11(4,5)6;/h2-8,10-13H,1H3;7,12H,1-6H3;/q-1;;/b;8-7-
• InChIKey: LQSVFEOSSSDSJL-HXIBTQJOSA-N
• XLogP: 7.61
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.81
LogP ≤ 5	7.61
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 (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine?

The IUPAC name of (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine (CID 58239768) is (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine.

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

The canonical SMILES for (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine is CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.Cc1ccc(-c2[c-]ccc(-c3ccccc3)c2)nc1.[Ir].

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

The InChIKey is LQSVFEOSSSDSJL-HXIBTQJOSA-N. The full InChI is InChI=1S/C18H14N.C11H20O2.Ir/c1-14-10-11-18(19-13-14)17-9-5-8-16(12-17)15-6-3-2-4-7-15;1-10(2,3)8(12)7-9(13)11(4,5)6;/h2-8,10-13H,1H3;7,12H,1-6H3;/q-1;;/b;8-7-;.

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

(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine has a molecular weight of 620.81 g/mol, XLogP of 7.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine is sourced from PubChem (CID 58239768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).