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

C71H48IrN3O2 — CID 59800932

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

iridium(3+);2-phenylpyridine;bis(4-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]benzaldehyde) (PubChem CID 59800932) has the molecular formula C71H48IrN3O2 and a molecular weight of 1167.40 g/mol. Its IUPAC name is iridium(3+);2-phenylpyridine;bis(4-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]benzaldehyde).

Molecular Properties

• Compound Name: iridium(3+);2-phenylpyridine;bis(4-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]benzaldehyde)
• PubChem CID: 59800932
• Molecular Formula: C71H48IrN3O2
• Molecular Weight: 1167.40 g/mol
• Exact Mass: 1167.34
• IUPAC Name: iridium(3+);2-phenylpyridine;bis(4-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]benzaldehyde)
• SMILES: O=Cc1ccc(-c2cccc(-c3cccc(-c4cc[c-]c(-c5ccccn5)c4)c3)c2)cc1.O=Cc1ccc(-c2cccc(-c3cccc(-c4cc[c-]c(-c5ccccn5)c4)c3)c2)cc1.[Ir+3].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/2C30H20NO.C11H8N.Ir/c2*32-21-22-13-15-23(16-14-22)24-6-3-7-25(18-24)26-8-4-9-27(19-26)28-10-5-11-29(20-28)30-12-1-2-17-31-30;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2*1-10,12-21H;1-6,8-9H;/q3*-1;+3
• InChIKey: XYORISDTDRZIOO-UHFFFAOYSA-N
• XLogP: 17.27
• TPSA: 72.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1167.40
LogP ≤ 5	17.27
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 iridium(3+);2-phenylpyridine;bis(4-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]benzaldehyde)?

The IUPAC name of iridium(3+);2-phenylpyridine;bis(4-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]benzaldehyde) (CID 59800932) is iridium(3+);2-phenylpyridine;bis(4-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]benzaldehyde).

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

The canonical SMILES for iridium(3+);2-phenylpyridine;bis(4-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]benzaldehyde) is O=Cc1ccc(-c2cccc(-c3cccc(-c4cc[c-]c(-c5ccccn5)c4)c3)c2)cc1.O=Cc1ccc(-c2cccc(-c3cccc(-c4cc[c-]c(-c5ccccn5)c4)c3)c2)cc1.[Ir+3].[c-]1ccccc1-c1ccccn1.

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

The InChIKey is XYORISDTDRZIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H20NO.C11H8N.Ir/c2*32-21-22-13-15-23(16-14-22)24-6-3-7-25(18-24)26-8-4-9-27(19-26)28-10-5-11-29(20-28)30-12-1-2-17-31-30;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2*1-10,12-21H;1-6,8-9H;/q3*-1;+3.

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

iridium(3+);2-phenylpyridine;bis(4-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]benzaldehyde) has a molecular weight of 1167.40 g/mol, XLogP of 17.27, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for iridium(3+);2-phenylpyridine;bis(4-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]benzaldehyde) is sourced from PubChem (CID 59800932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).