2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium

C37H30FIrN2O- — CID 170931355

About 2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium

2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium (PubChem CID 170931355) has the molecular formula C37H30FIrN2O- and a molecular weight of 729.88 g/mol. Its IUPAC name is 2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium.

Molecular Properties

• Compound Name: 2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium
• PubChem CID: 170931355
• Molecular Formula: C37H30FIrN2O-
• Molecular Weight: 729.88 g/mol
• Exact Mass: 730.20
• IUPAC Name: 2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium
• SMILES: CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc(F)ccc23)nc2ccccc21.[Ir]
• InChI: InChI=1S/C37H30FN2O.Ir/c1-22(2)30-19-25(24-11-6-5-7-12-24)20-31(23(3)4)35(30)40-33-16-9-8-15-32(33)39-37(40)29-14-10-13-28-27-18-17-26(38)21-34(27)41-36(28)29;/h5-13,15-23H,1-4H3;/q-1
• InChIKey: AURMVCXGDHQWGC-UHFFFAOYSA-N
• XLogP: 10.44
• TPSA: 30.96 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.88
LogP ≤ 5	10.44
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-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium?

The IUPAC name of 2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium (CID 170931355) is 2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium.

What is the SMILES notation for 2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium?

The canonical SMILES for 2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc(F)ccc23)nc2ccccc21.[Ir].

What is the InChIKey of 2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium?

The InChIKey is AURMVCXGDHQWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30FN2O.Ir/c1-22(2)30-19-25(24-11-6-5-7-12-24)20-31(23(3)4)35(30)40-33-16-9-8-15-32(33)39-37(40)29-14-10-13-28-27-18-17-26(38)21-34(27)41-36(28)29;/h5-13,15-23H,1-4H3;/q-1;.

What are the key properties of 2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium?

2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium has a molecular weight of 729.88 g/mol, XLogP of 10.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium is sourced from PubChem (CID 170931355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).