Tris(4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-tert-butyl-2-phenylpyridine;5-ethyl-2-phenylpyridine;tetrakis(iridium);2-phenyl-5-propan-2-ylpyridine;2-phenyl-5-propylpyridine

C₁₄₀H₁₃₆Ir₄N₈-8 — CID 160654520

About Tris(4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-tert-butyl-2-phenylpyridine;5-ethyl-2-phenylpyridine;tetrakis(iridium);2-phenyl-5-propan-2-ylpyridine;2-phenyl-5-propylpyridine

Tris(4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-tert-butyl-2-phenylpyridine;5-ethyl-2-phenylpyridine;tetrakis(iridium);2-phenyl-5-propan-2-ylpyridine;2-phenyl-5-propylpyridine (PubChem CID 160654520) has the molecular formula C₁₄₀H₁₃₆Ir₄N₈-8 and a molecular weight of 2699.55 g/mol. Its IUPAC name is tris(4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-tert-butyl-2-phenylpyridine;5-ethyl-2-phenylpyridine;tetrakis(iridium);2-phenyl-5-propan-2-ylpyridine;2-phenyl-5-propylpyridine.

Molecular Properties

• Compound Name: Tris(4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-tert-butyl-2-phenylpyridine;5-ethyl-2-phenylpyridine;tetrakis(iridium);2-phenyl-5-propan-2-ylpyridine;2-phenyl-5-propylpyridine
• PubChem CID: 160654520
• Molecular Formula: C₁₄₀H₁₃₆Ir₄N₈-8
• Molecular Weight: 2699.55 g/mol
• Exact Mass: 2700.94
• IUPAC Name: tris(4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-tert-butyl-2-phenylpyridine;5-ethyl-2-phenylpyridine;tetrakis(iridium);2-phenyl-5-propan-2-ylpyridine;2-phenyl-5-propylpyridine
• SMILES: CC(C)(C)c1ccc(-c2[c-]ccc(-c3ccccc3)c2)nc1.CC(C)(C)c1ccc(-c2[c-]cccc2)nc1.CC(C)(C)c1ccnc(-c2[c-]ccc(-c3ccccc3)c2)c1.CC(C)(C)c1ccnc(-c2[c-]ccc(-c3ccccc3)c2)c1.CC(C)(C)c1ccnc(-c2[c-]ccc(-c3ccccc3)c2)c1.CC(C)c1ccc(-c2[c-]cccc2)nc1.CCCc1ccc(-c2[c-]cccc2)nc1.CCc1ccc(-c2[c-]cccc2)nc1.[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/4C21H20N.C15H16N.2C14H14N.C13H12N.4Ir/c3*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;1-21(2,3)19-12-13-20(22-15-19)18-11-7-10-17(14-18)16-8-5-4-6-9-16;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;1-11(2)13-8-9-14(15-10-13)12-6-4-3-5-7-12;1-2-6-12-9-10-14(15-11-12)13-7-4-3-5-8-13;1-2-11-8-9-13(14-10-11)12-6-4-3-5-7-12;;;;/h4*4-10,12-15H,1-3H3;4-7,9-11H,1-3H3;3-6,8-11H,1-2H3;3-5,7,9-11H,2,6H2,1H3;3-6,8-10H,2H2,1H3;;;;/q8*-1
• InChIKey: KUAARAFOOMUMMS-UHFFFAOYSA-N
• XLogP: 36.17
• TPSA: 103.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2699.55
LogP ≤ 5	36.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tris(4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-tert-butyl-2-phenylpyridine;5-ethyl-2-phenylpyridine;tetrakis(iridium);2-phenyl-5-propan-2-ylpyridine;2-phenyl-5-propylpyridine?

The IUPAC name of Tris(4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-tert-butyl-2-phenylpyridine;5-ethyl-2-phenylpyridine;tetrakis(iridium);2-phenyl-5-propan-2-ylpyridine;2-phenyl-5-propylpyridine (CID 160654520) is tris(4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-tert-butyl-2-phenylpyridine;5-ethyl-2-phenylpyridine;tetrakis(iridium);2-phenyl-5-propan-2-ylpyridine;2-phenyl-5-propylpyridine.

What is the SMILES notation for Tris(4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-tert-butyl-2-phenylpyridine;5-ethyl-2-phenylpyridine;tetrakis(iridium);2-phenyl-5-propan-2-ylpyridine;2-phenyl-5-propylpyridine?

The canonical SMILES for Tris(4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-tert-butyl-2-phenylpyridine;5-ethyl-2-phenylpyridine;tetrakis(iridium);2-phenyl-5-propan-2-ylpyridine;2-phenyl-5-propylpyridine is CC(C)(C)c1ccc(-c2[c-]ccc(-c3ccccc3)c2)nc1.CC(C)(C)c1ccc(-c2[c-]cccc2)nc1.CC(C)(C)c1ccnc(-c2[c-]ccc(-c3ccccc3)c2)c1.CC(C)(C)c1ccnc(-c2[c-]ccc(-c3ccccc3)c2)c1.CC(C)(C)c1ccnc(-c2[c-]ccc(-c3ccccc3)c2)c1.CC(C)c1ccc(-c2[c-]cccc2)nc1.CCCc1ccc(-c2[c-]cccc2)nc1.CCc1ccc(-c2[c-]cccc2)nc1.[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of Tris(4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-tert-butyl-2-phenylpyridine;5-ethyl-2-phenylpyridine;tetrakis(iridium);2-phenyl-5-propan-2-ylpyridine;2-phenyl-5-propylpyridine?

The InChIKey is KUAARAFOOMUMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/4C21H20N.C15H16N.2C14H14N.C13H12N.4Ir/c3*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;1-21(2,3)19-12-13-20(22-15-19)18-11-7-10-17(14-18)16-8-5-4-6-9-16;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;1-11(2)13-8-9-14(15-10-13)12-6-4-3-5-7-12;1-2-6-12-9-10-14(15-11-12)13-7-4-3-5-8-13;1-2-11-8-9-13(14-10-11)12-6-4-3-5-7-12;;;;/h4*4-10,12-15H,1-3H3;4-7,9-11H,1-3H3;3-6,8-11H,1-2H3;3-5,7,9-11H,2,6H2,1H3;3-6,8-10H,2H2,1H3;;;;/q8*-1;;;;.

What are the key properties of Tris(4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-tert-butyl-2-phenylpyridine;5-ethyl-2-phenylpyridine;tetrakis(iridium);2-phenyl-5-propan-2-ylpyridine;2-phenyl-5-propylpyridine?

Tris(4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-tert-butyl-2-phenylpyridine;5-ethyl-2-phenylpyridine;tetrakis(iridium);2-phenyl-5-propan-2-ylpyridine;2-phenyl-5-propylpyridine has a molecular weight of 2699.55 g/mol, XLogP of 36.17, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Tris(4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-tert-butyl-2-phenylpyridine;5-ethyl-2-phenylpyridine;tetrakis(iridium);2-phenyl-5-propan-2-ylpyridine;2-phenyl-5-propylpyridine is sourced from PubChem (CID 160654520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 160654520 — identifiers, structure, computed properties (public domain)

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