bis(4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);tris(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine)

C81H68Ir3N5-5 — CID 160793818

About bis(4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);tris(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine)

bis(4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);tris(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine) (PubChem CID 160793818) has the molecular formula C81H68Ir3N5-5 and a molecular weight of 1688.12 g/mol. Its IUPAC name is bis(4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);tris(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine).

Molecular Properties

• Compound Name: bis(4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);tris(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine)
• PubChem CID: 160793818
• Molecular Formula: C81H68Ir3N5-5
• Molecular Weight: 1688.12 g/mol
• Exact Mass: 1689.44
• IUPAC Name: bis(4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);tris(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine)
• SMILES: CC(C)(C)c1ccnc(-c2[c-]ccc(-c3ccccc3)c2)c1.CC(C)(C)c1ccnc(-c2[c-]ccc(-c3ccccc3)c2)c1.[Ir].[Ir].[Ir].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/2C21H20N.C17H12N.2C11H8N.3Ir/c2*1-21(2,3)19-12-13-22-20(15-19)18-11-7-10-17(14-18)16-8-5-4-6-9-16;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;/h2*4-10,12-15H,1-3H3;1-9,11-13H;2*1-6,8-9H;;;/q5*-1
• InChIKey: QOLSAWNBMOVAHY-UHFFFAOYSA-N
• XLogP: 20.33
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1688.12
LogP ≤ 5	20.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);tris(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine)?

The IUPAC name of bis(4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);tris(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine) (CID 160793818) is bis(4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);tris(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine).

What is the SMILES notation for bis(4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);tris(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine)?

The canonical SMILES for bis(4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);tris(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine) is CC(C)(C)c1ccnc(-c2[c-]ccc(-c3ccccc3)c2)c1.CC(C)(C)c1ccnc(-c2[c-]ccc(-c3ccccc3)c2)c1.[Ir].[Ir].[Ir].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.

What is the InChIKey of bis(4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);tris(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine)?

The InChIKey is QOLSAWNBMOVAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H20N.C17H12N.2C11H8N.3Ir/c2*1-21(2,3)19-12-13-22-20(15-19)18-11-7-10-17(14-18)16-8-5-4-6-9-16;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;/h2*4-10,12-15H,1-3H3;1-9,11-13H;2*1-6,8-9H;;;/q5*-1;;;.

What are the key properties of bis(4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);tris(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine)?

bis(4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);tris(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine) has a molecular weight of 1688.12 g/mol, XLogP of 20.33, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);tris(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine) is sourced from PubChem (CID 160793818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).