2-(3H-dibenzofuran-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole;iridium

C33H29IrN2O- — CID 58175616

About 2-(3H-dibenzofuran-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole;iridium

2-(3H-dibenzofuran-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole;iridium (PubChem CID 58175616) has the molecular formula C33H29IrN2O- and a molecular weight of 661.83 g/mol. Its IUPAC name is 2-(3H-dibenzofuran-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole;iridium.

Molecular Properties

• Compound Name: 2-(3H-dibenzofuran-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole;iridium
• PubChem CID: 58175616
• Molecular Formula: C33H29IrN2O-
• Molecular Weight: 661.83 g/mol
• Exact Mass: 662.19
• IUPAC Name: 2-(3H-dibenzofuran-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole;iridium
• SMILES: CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1ccnc1-c1[c-]cc2oc3ccccc3c2c1.[Ir]
• InChI: InChI=1S/C33H29N2O.Ir/c1-21(2)27-19-25(23-10-6-5-7-11-23)20-28(22(3)4)32(27)35-17-16-34-33(35)24-14-15-31-29(18-24)26-12-8-9-13-30(26)36-31;/h5-13,15-22H,1-4H3;/q-1
• InChIKey: QSFLEBGZIYCYBW-UHFFFAOYSA-N
• XLogP: 9.15
• TPSA: 30.96 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.83
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole;iridium?

The IUPAC name of 2-(3H-dibenzofuran-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole;iridium (CID 58175616) is 2-(3H-dibenzofuran-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole;iridium.

What is the SMILES notation for 2-(3H-dibenzofuran-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole;iridium?

The canonical SMILES for 2-(3H-dibenzofuran-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole;iridium is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1ccnc1-c1[c-]cc2oc3ccccc3c2c1.[Ir].

What is the InChIKey of 2-(3H-dibenzofuran-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole;iridium?

The InChIKey is QSFLEBGZIYCYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N2O.Ir/c1-21(2)27-19-25(23-10-6-5-7-11-23)20-28(22(3)4)32(27)35-17-16-34-33(35)24-14-15-31-29(18-24)26-12-8-9-13-30(26)36-31;/h5-13,15-22H,1-4H3;/q-1;.

What are the key properties of 2-(3H-dibenzofuran-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole;iridium?

2-(3H-dibenzofuran-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole;iridium has a molecular weight of 661.83 g/mol, XLogP of 9.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3H-dibenzofuran-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole;iridium is sourced from PubChem (CID 58175616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).