4-[3-(4-formylphenyl)-5-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]benzaldehyde;iridium(3+);bis(2-phenylpyridine)

C53H36IrN3O2 — CID 59800879

About 4-[3-(4-formylphenyl)-5-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]benzaldehyde;iridium(3+);bis(2-phenylpyridine)

4-[3-(4-formylphenyl)-5-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]benzaldehyde;iridium(3+);bis(2-phenylpyridine) (PubChem CID 59800879) has the molecular formula C53H36IrN3O2 and a molecular weight of 939.11 g/mol. Its IUPAC name is 4-[3-(4-formylphenyl)-5-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]benzaldehyde;iridium(3+);bis(2-phenylpyridine).

Molecular Properties

• Compound Name: 4-[3-(4-formylphenyl)-5-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]benzaldehyde;iridium(3+);bis(2-phenylpyridine)
• PubChem CID: 59800879
• Molecular Formula: C53H36IrN3O2
• Molecular Weight: 939.11 g/mol
• Exact Mass: 939.24
• IUPAC Name: 4-[3-(4-formylphenyl)-5-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]benzaldehyde;iridium(3+);bis(2-phenylpyridine)
• SMILES: O=Cc1ccc(-c2cc(-c3ccc(C=O)cc3)cc(-c3cc[c-]c(-c4ccccn4)c3)c2)cc1.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C31H20NO2.2C11H8N.Ir/c33-20-22-7-11-24(12-8-22)28-17-29(25-13-9-23(21-34)10-14-25)19-30(18-28)26-4-3-5-27(16-26)31-6-1-2-15-32-31;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-4,6-21H;2*1-6,8-9H;/q3*-1;+3
• InChIKey: NSFPXCLHCTVWJH-UHFFFAOYSA-N
• XLogP: 12.27
• TPSA: 72.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	939.11
LogP ≤ 5	12.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-formylphenyl)-5-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]benzaldehyde;iridium(3+);bis(2-phenylpyridine)?

The IUPAC name of 4-[3-(4-formylphenyl)-5-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]benzaldehyde;iridium(3+);bis(2-phenylpyridine) (CID 59800879) is 4-[3-(4-formylphenyl)-5-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]benzaldehyde;iridium(3+);bis(2-phenylpyridine).

What is the SMILES notation for 4-[3-(4-formylphenyl)-5-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]benzaldehyde;iridium(3+);bis(2-phenylpyridine)?

The canonical SMILES for 4-[3-(4-formylphenyl)-5-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]benzaldehyde;iridium(3+);bis(2-phenylpyridine) is O=Cc1ccc(-c2cc(-c3ccc(C=O)cc3)cc(-c3cc[c-]c(-c4ccccn4)c3)c2)cc1.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.

What is the InChIKey of 4-[3-(4-formylphenyl)-5-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]benzaldehyde;iridium(3+);bis(2-phenylpyridine)?

The InChIKey is NSFPXCLHCTVWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20NO2.2C11H8N.Ir/c33-20-22-7-11-24(12-8-22)28-17-29(25-13-9-23(21-34)10-14-25)19-30(18-28)26-4-3-5-27(16-26)31-6-1-2-15-32-31;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-4,6-21H;2*1-6,8-9H;/q3*-1;+3.

What are the key properties of 4-[3-(4-formylphenyl)-5-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]benzaldehyde;iridium(3+);bis(2-phenylpyridine)?

4-[3-(4-formylphenyl)-5-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]benzaldehyde;iridium(3+);bis(2-phenylpyridine) has a molecular weight of 939.11 g/mol, XLogP of 12.27, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(4-formylphenyl)-5-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]benzaldehyde;iridium(3+);bis(2-phenylpyridine) is sourced from PubChem (CID 59800879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).