2-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;2-dibenzofuran-4-yl-4-propan-2-ylpyridine;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine)

C86H73Ir2N6O4-2 — CID 157246576

About 2-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;2-dibenzofuran-4-yl-4-propan-2-ylpyridine;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine)

2-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;2-dibenzofuran-4-yl-4-propan-2-ylpyridine;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine) (PubChem CID 157246576) has the molecular formula C86H73Ir2N6O4-2 and a molecular weight of 1639.00 g/mol. Its IUPAC name is 2-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;2-dibenzofuran-4-yl-4-propan-2-ylpyridine;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine).

Molecular Properties

• Compound Name: 2-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;2-dibenzofuran-4-yl-4-propan-2-ylpyridine;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine)
• PubChem CID: 157246576
• Molecular Formula: C86H73Ir2N6O4-2
• Molecular Weight: 1639.00 g/mol
• Exact Mass: 1639.50
• IUPAC Name: 2-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;2-dibenzofuran-4-yl-4-propan-2-ylpyridine;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine)
• SMILES: CC(C)c1ccnc(-c2[c-]ccc3c2oc2ccccc23)c1.CC(C)c1ccnc(-c2cccc3c2oc2ccccc23)c1.CO.CO.[Ir+3].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C20H17NO.C20H16NO.4C11H8N.2CH4O.2Ir/c2*1-13(2)14-10-11-21-18(12-14)17-8-5-7-16-15-6-3-4-9-19(15)22-20(16)17;4*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*1-2;;/h3-13H,1-2H3;3-7,9-13H,1-2H3;4*1-6,8-9H;2*2H,1H3;;/q;5*-1;;;;+3
• InChIKey: BUNZXFYTQIJAEQ-UHFFFAOYSA-N
• XLogP: 20.75
• TPSA: 144.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1639.00
LogP ≤ 5	20.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;2-dibenzofuran-4-yl-4-propan-2-ylpyridine;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine)?

The IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;2-dibenzofuran-4-yl-4-propan-2-ylpyridine;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine) (CID 157246576) is 2-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;2-dibenzofuran-4-yl-4-propan-2-ylpyridine;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine).

What is the SMILES notation for 2-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;2-dibenzofuran-4-yl-4-propan-2-ylpyridine;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine)?

The canonical SMILES for 2-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;2-dibenzofuran-4-yl-4-propan-2-ylpyridine;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine) is CC(C)c1ccnc(-c2[c-]ccc3c2oc2ccccc23)c1.CC(C)c1ccnc(-c2cccc3c2oc2ccccc23)c1.CO.CO.[Ir+3].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.

What is the InChIKey of 2-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;2-dibenzofuran-4-yl-4-propan-2-ylpyridine;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine)?

The InChIKey is BUNZXFYTQIJAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO.C20H16NO.4C11H8N.2CH4O.2Ir/c2*1-13(2)14-10-11-21-18(12-14)17-8-5-7-16-15-6-3-4-9-19(15)22-20(16)17;4*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*1-2;;/h3-13H,1-2H3;3-7,9-13H,1-2H3;4*1-6,8-9H;2*2H,1H3;;/q;5*-1;;;;+3.

What are the key properties of 2-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;2-dibenzofuran-4-yl-4-propan-2-ylpyridine;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine)?

2-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;2-dibenzofuran-4-yl-4-propan-2-ylpyridine;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine) has a molecular weight of 1639.00 g/mol, XLogP of 20.75, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;2-dibenzofuran-4-yl-4-propan-2-ylpyridine;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine) is sourced from PubChem (CID 157246576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).