tris(2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)-4-octylpyridine);iridium(3+)

C81H90IrN3O3 — CID 171576770

About tris(2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)-4-octylpyridine);iridium(3+)

tris(2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)-4-octylpyridine);iridium(3+) (PubChem CID 171576770) has the molecular formula C81H90IrN3O3 and a molecular weight of 1345.85 g/mol. Its IUPAC name is tris(2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)-4-octylpyridine);iridium(3+).

Molecular Properties

• Compound Name: tris(2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)-4-octylpyridine);iridium(3+)
• PubChem CID: 171576770
• Molecular Formula: C81H90IrN3O3
• Molecular Weight: 1345.85 g/mol
• Exact Mass: 1345.66
• IUPAC Name: tris(2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)-4-octylpyridine);iridium(3+)
• SMILES: CCCCCCCCc1ccnc(-c2[c-]cc(CC)c3c2oc2ccccc23)c1.CCCCCCCCc1ccnc(-c2[c-]cc(CC)c3c2oc2ccccc23)c1.CCCCCCCCc1ccnc(-c2[c-]cc(CC)c3c2oc2ccccc23)c1.[Ir+3]
• InChI: InChI=1S/3C27H30NO.Ir/c3*1-3-5-6-7-8-9-12-20-17-18-28-24(19-20)22-16-15-21(4-2)26-23-13-10-11-14-25(23)29-27(22)26;/h3*10-11,13-15,17-19H,3-9,12H2,1-2H3;/q3*-1;+3
• InChIKey: LBZAQKLKOGVBLK-UHFFFAOYSA-N
• XLogP: 23.74
• TPSA: 78.09 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 27
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1345.85
LogP ≤ 5	23.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tris(2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)-4-octylpyridine);iridium(3+)?

The IUPAC name of tris(2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)-4-octylpyridine);iridium(3+) (CID 171576770) is tris(2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)-4-octylpyridine);iridium(3+).

What is the SMILES notation for tris(2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)-4-octylpyridine);iridium(3+)?

The canonical SMILES for tris(2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)-4-octylpyridine);iridium(3+) is CCCCCCCCc1ccnc(-c2[c-]cc(CC)c3c2oc2ccccc23)c1.CCCCCCCCc1ccnc(-c2[c-]cc(CC)c3c2oc2ccccc23)c1.CCCCCCCCc1ccnc(-c2[c-]cc(CC)c3c2oc2ccccc23)c1.[Ir+3].

What is the InChIKey of tris(2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)-4-octylpyridine);iridium(3+)?

The InChIKey is LBZAQKLKOGVBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/3C27H30NO.Ir/c3*1-3-5-6-7-8-9-12-20-17-18-28-24(19-20)22-16-15-21(4-2)26-23-13-10-11-14-25(23)29-27(22)26;/h3*10-11,13-15,17-19H,3-9,12H2,1-2H3;/q3*-1;+3.

What are the key properties of tris(2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)-4-octylpyridine);iridium(3+)?

tris(2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)-4-octylpyridine);iridium(3+) has a molecular weight of 1345.85 g/mol, XLogP of 23.74, 27 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tris(2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)-4-octylpyridine);iridium(3+) is sourced from PubChem (CID 171576770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).