1-[2,6-di(propan-2-yl)phenyl]-5-fluoro-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium

C31H25F2IrN2O- — CID 170931396

About 1-[2,6-di(propan-2-yl)phenyl]-5-fluoro-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium

1-[2,6-di(propan-2-yl)phenyl]-5-fluoro-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium (PubChem CID 170931396) has the molecular formula C31H25F2IrN2O- and a molecular weight of 671.77 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-5-fluoro-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium.

Molecular Properties

• Compound Name: 1-[2,6-di(propan-2-yl)phenyl]-5-fluoro-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium
• PubChem CID: 170931396
• Molecular Formula: C31H25F2IrN2O-
• Molecular Weight: 671.77 g/mol
• Exact Mass: 672.16
• IUPAC Name: 1-[2,6-di(propan-2-yl)phenyl]-5-fluoro-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium
• SMILES: CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc(F)ccc23)nc2cc(F)ccc21.[Ir]
• InChI: InChI=1S/C31H25F2N2O.Ir/c1-17(2)21-7-5-8-22(18(3)4)29(21)35-27-14-12-19(32)15-26(27)34-31(35)25-10-6-9-24-23-13-11-20(33)16-28(23)36-30(24)25;/h5-9,11-18H,1-4H3;/q-1
• InChIKey: TYPQOAFAJOOSBS-UHFFFAOYSA-N
• XLogP: 8.91
• TPSA: 30.96 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.77
LogP ≤ 5	8.91
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 1-[2,6-di(propan-2-yl)phenyl]-5-fluoro-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium?

The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-5-fluoro-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium (CID 170931396) is 1-[2,6-di(propan-2-yl)phenyl]-5-fluoro-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium.

What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-5-fluoro-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium?

The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-5-fluoro-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium is CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc(F)ccc23)nc2cc(F)ccc21.[Ir].

What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-5-fluoro-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium?

The InChIKey is TYPQOAFAJOOSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F2N2O.Ir/c1-17(2)21-7-5-8-22(18(3)4)29(21)35-27-14-12-19(32)15-26(27)34-31(35)25-10-6-9-24-23-13-11-20(33)16-28(23)36-30(24)25;/h5-9,11-18H,1-4H3;/q-1;.

What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-5-fluoro-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium?

1-[2,6-di(propan-2-yl)phenyl]-5-fluoro-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium has a molecular weight of 671.77 g/mol, XLogP of 8.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,6-di(propan-2-yl)phenyl]-5-fluoro-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium is sourced from PubChem (CID 170931396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).