4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;tris(iridium);5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine)

C82H70Ir3N5-5 — CID 158255265

About 4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;tris(iridium);5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine)

4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;tris(iridium);5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine) (PubChem CID 158255265) has the molecular formula C82H70Ir3N5-5 and a molecular weight of 1702.15 g/mol. Its IUPAC name is 4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;tris(iridium);5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine).

Molecular Properties

• Compound Name: 4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;tris(iridium);5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine)
• PubChem CID: 158255265
• Molecular Formula: C82H70Ir3N5-5
• Molecular Weight: 1702.15 g/mol
• Exact Mass: 1703.45
• IUPAC Name: 4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;tris(iridium);5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine)
• SMILES: CC(C)(C)c1ccnc(-c2[c-]ccc(-c3ccccc3)c2)c1.CC(C)Cc1ccnc(-c2[c-]ccc(-c3ccccc3)c2)c1.Cc1ccc(-c2[c-]ccc(-c3ccccc3)c2)nc1.[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/2C21H20N.C18H14N.2C11H8N.3Ir/c1-21(2,3)19-12-13-22-20(15-19)18-11-7-10-17(14-18)16-8-5-4-6-9-16;1-16(2)13-17-11-12-22-21(14-17)20-10-6-9-19(15-20)18-7-4-3-5-8-18;1-14-10-11-18(19-13-14)17-9-5-8-16(12-17)15-6-3-2-4-7-15;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;/h4-10,12-15H,1-3H3;3-9,11-12,14-16H,13H2,1-2H3;2-8,10-13H,1H3;2*1-6,8-9H;;;/q5*-1
• InChIKey: VKHZQLUSDCXWGF-UHFFFAOYSA-N
• XLogP: 20.54
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1702.15
LogP ≤ 5	20.54
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 4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;tris(iridium);5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine)?

The IUPAC name of 4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;tris(iridium);5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine) (CID 158255265) is 4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;tris(iridium);5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine).

What is the SMILES notation for 4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;tris(iridium);5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine)?

The canonical SMILES for 4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;tris(iridium);5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine) is CC(C)(C)c1ccnc(-c2[c-]ccc(-c3ccccc3)c2)c1.CC(C)Cc1ccnc(-c2[c-]ccc(-c3ccccc3)c2)c1.Cc1ccc(-c2[c-]ccc(-c3ccccc3)c2)nc1.[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.

What is the InChIKey of 4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;tris(iridium);5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine)?

The InChIKey is VKHZQLUSDCXWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H20N.C18H14N.2C11H8N.3Ir/c1-21(2,3)19-12-13-22-20(15-19)18-11-7-10-17(14-18)16-8-5-4-6-9-16;1-16(2)13-17-11-12-22-21(14-17)20-10-6-9-19(15-20)18-7-4-3-5-8-18;1-14-10-11-18(19-13-14)17-9-5-8-16(12-17)15-6-3-2-4-7-15;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;/h4-10,12-15H,1-3H3;3-9,11-12,14-16H,13H2,1-2H3;2-8,10-13H,1H3;2*1-6,8-9H;;;/q5*-1;;;.

What are the key properties of 4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;tris(iridium);5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine)?

4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;tris(iridium);5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine) has a molecular weight of 1702.15 g/mol, XLogP of 20.54, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;tris(iridium);5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine) is sourced from PubChem (CID 158255265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).