(Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-(4-phenoxybenzene-6-id-1-yl)pyridine)

C₃₉H₃₂IrN₂O₄-2 — CID 139253824

About (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-(4-phenoxybenzene-6-id-1-yl)pyridine)

(Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-(4-phenoxybenzene-6-id-1-yl)pyridine) (PubChem CID 139253824) has the molecular formula C₃₉H₃₂IrN₂O₄-2 and a molecular weight of 784.91 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-(4-phenoxybenzene-6-id-1-yl)pyridine).

Molecular Properties

• Compound Name: (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-(4-phenoxybenzene-6-id-1-yl)pyridine)
• PubChem CID: 139253824
• Molecular Formula: C₃₉H₃₂IrN₂O₄-2
• Molecular Weight: 784.91 g/mol
• Exact Mass: 785.20
• IUPAC Name: (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-(4-phenoxybenzene-6-id-1-yl)pyridine)
• SMILES: CC(=O)/C=C(/C)O.[Ir].[c-]1cc(Oc2ccccc2)ccc1-c1ccccn1.[c-]1cc(Oc2ccccc2)ccc1-c1ccccn1
• InChI: InChI=1S/2C17H12NO.C5H8O2.Ir/c2*1-2-6-15(7-3-1)19-16-11-9-14(10-12-16)17-8-4-5-13-18-17;1-4(6)3-5(2)7;/h2*1-9,11-13H;3,6H,1-2H3;/q2*-1;;/b;;4-3-
• InChIKey: OVKABLNJZFLLJU-DVACKJPTSA-N
• XLogP: 9.72
• TPSA: 81.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.91
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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)-4-hydroxypent-3-en-2-one;iridium;bis(2-(4-phenoxybenzene-6-id-1-yl)pyridine)?

The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-(4-phenoxybenzene-6-id-1-yl)pyridine) (CID 139253824) is (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-(4-phenoxybenzene-6-id-1-yl)pyridine).

What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-(4-phenoxybenzene-6-id-1-yl)pyridine)?

The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-(4-phenoxybenzene-6-id-1-yl)pyridine) is CC(=O)/C=C(/C)O.[Ir].[c-]1cc(Oc2ccccc2)ccc1-c1ccccn1.[c-]1cc(Oc2ccccc2)ccc1-c1ccccn1.

What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-(4-phenoxybenzene-6-id-1-yl)pyridine)?

The InChIKey is OVKABLNJZFLLJU-DVACKJPTSA-N. The full InChI is InChI=1S/2C17H12NO.C5H8O2.Ir/c2*1-2-6-15(7-3-1)19-16-11-9-14(10-12-16)17-8-4-5-13-18-17;1-4(6)3-5(2)7;/h2*1-9,11-13H;3,6H,1-2H3;/q2*-1;;/b;;4-3-;.

What are the key properties of (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-(4-phenoxybenzene-6-id-1-yl)pyridine)?

(Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-(4-phenoxybenzene-6-id-1-yl)pyridine) has a molecular weight of 784.91 g/mol, XLogP of 9.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-(4-phenoxybenzene-6-id-1-yl)pyridine) is sourced from PubChem (CID 139253824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139253824 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.