1-(3,4-dibromobenzene-6-id-1-yl)-3-ethyl-2H-imidazol-2-ide;iridium(3+);5-phenyl-2-phenylpyridine

C28H22Br2IrN3 — CID 171745728

About 1-(3,4-dibromobenzene-6-id-1-yl)-3-ethyl-2H-imidazol-2-ide;iridium(3+);5-phenyl-2-phenylpyridine

1-(3,4-dibromobenzene-6-id-1-yl)-3-ethyl-2H-imidazol-2-ide;iridium(3+);5-phenyl-2-phenylpyridine (PubChem CID 171745728) has the molecular formula C28H22Br2IrN3 and a molecular weight of 752.53 g/mol. Its IUPAC name is 1-(3,4-dibromobenzene-6-id-1-yl)-3-ethyl-2H-imidazol-2-ide;iridium(3+);5-phenyl-2-phenylpyridine.

Molecular Properties

• Compound Name: 1-(3,4-dibromobenzene-6-id-1-yl)-3-ethyl-2H-imidazol-2-ide;iridium(3+);5-phenyl-2-phenylpyridine
• PubChem CID: 171745728
• Molecular Formula: C28H22Br2IrN3
• Molecular Weight: 752.53 g/mol
• Exact Mass: 750.98
• IUPAC Name: 1-(3,4-dibromobenzene-6-id-1-yl)-3-ethyl-2H-imidazol-2-ide;iridium(3+);5-phenyl-2-phenylpyridine
• SMILES: CCN1C=CN(c2[c-]cc(Br)c(Br)c2)[CH-]1.[Ir+3].[c-]1ccccc1-c1ccc(-c2ccccc2)cn1
• InChI: InChI=1S/C17H12N.C11H10Br2N2.Ir/c1-3-7-14(8-4-1)16-11-12-17(18-13-16)15-9-5-2-6-10-15;1-2-14-5-6-15(8-14)9-3-4-10(12)11(13)7-9;/h1-9,11-13H;4-8H,2H2,1H3;/q-1;-2;+3
• InChIKey: GUSIRZPYNBCWMN-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 19.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.53
LogP ≤ 5	7.96
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-(3,4-dibromobenzene-6-id-1-yl)-3-ethyl-2H-imidazol-2-ide;iridium(3+);5-phenyl-2-phenylpyridine?

The IUPAC name of 1-(3,4-dibromobenzene-6-id-1-yl)-3-ethyl-2H-imidazol-2-ide;iridium(3+);5-phenyl-2-phenylpyridine (CID 171745728) is 1-(3,4-dibromobenzene-6-id-1-yl)-3-ethyl-2H-imidazol-2-ide;iridium(3+);5-phenyl-2-phenylpyridine.

What is the SMILES notation for 1-(3,4-dibromobenzene-6-id-1-yl)-3-ethyl-2H-imidazol-2-ide;iridium(3+);5-phenyl-2-phenylpyridine?

The canonical SMILES for 1-(3,4-dibromobenzene-6-id-1-yl)-3-ethyl-2H-imidazol-2-ide;iridium(3+);5-phenyl-2-phenylpyridine is CCN1C=CN(c2[c-]cc(Br)c(Br)c2)[CH-]1.[Ir+3].[c-]1ccccc1-c1ccc(-c2ccccc2)cn1.

What is the InChIKey of 1-(3,4-dibromobenzene-6-id-1-yl)-3-ethyl-2H-imidazol-2-ide;iridium(3+);5-phenyl-2-phenylpyridine?

The InChIKey is GUSIRZPYNBCWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N.C11H10Br2N2.Ir/c1-3-7-14(8-4-1)16-11-12-17(18-13-16)15-9-5-2-6-10-15;1-2-14-5-6-15(8-14)9-3-4-10(12)11(13)7-9;/h1-9,11-13H;4-8H,2H2,1H3;/q-1;-2;+3.

What are the key properties of 1-(3,4-dibromobenzene-6-id-1-yl)-3-ethyl-2H-imidazol-2-ide;iridium(3+);5-phenyl-2-phenylpyridine?

1-(3,4-dibromobenzene-6-id-1-yl)-3-ethyl-2H-imidazol-2-ide;iridium(3+);5-phenyl-2-phenylpyridine has a molecular weight of 752.53 g/mol, XLogP of 7.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dibromobenzene-6-id-1-yl)-3-ethyl-2H-imidazol-2-ide;iridium(3+);5-phenyl-2-phenylpyridine is sourced from PubChem (CID 171745728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).