bis(1,5-dimethyl-4-phenylimidazole);3,5-dimethyl-1-phenylpyrazole;iridium(3+)

C33H33IrN6 — CID 58401810

About bis(1,5-dimethyl-4-phenylimidazole);3,5-dimethyl-1-phenylpyrazole;iridium(3+)

bis(1,5-dimethyl-4-phenylimidazole);3,5-dimethyl-1-phenylpyrazole;iridium(3+) (PubChem CID 58401810) has the molecular formula C33H33IrN6 and a molecular weight of 705.89 g/mol. Its IUPAC name is bis(1,5-dimethyl-4-phenylimidazole);3,5-dimethyl-1-phenylpyrazole;iridium(3+).

Molecular Properties

• Compound Name: bis(1,5-dimethyl-4-phenylimidazole);3,5-dimethyl-1-phenylpyrazole;iridium(3+)
• PubChem CID: 58401810
• Molecular Formula: C33H33IrN6
• Molecular Weight: 705.89 g/mol
• Exact Mass: 706.24
• IUPAC Name: bis(1,5-dimethyl-4-phenylimidazole);3,5-dimethyl-1-phenylpyrazole;iridium(3+)
• SMILES: Cc1c(-c2[c-]cccc2)ncn1C.Cc1c(-c2[c-]cccc2)ncn1C.Cc1cc(C)n(-c2[c-]cccc2)n1.[Ir+3]
• InChI: InChI=1S/3C11H11N2.Ir/c2*1-9-11(12-8-13(9)2)10-6-4-3-5-7-10;1-9-8-10(2)13(12-9)11-6-4-3-5-7-11;/h3*3-6,8H,1-2H3;/q3*-1;+3
• InChIKey: XKSRFLBYSGJGKH-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 53.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.89
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(1,5-dimethyl-4-phenylimidazole);3,5-dimethyl-1-phenylpyrazole;iridium(3+)?

The IUPAC name of bis(1,5-dimethyl-4-phenylimidazole);3,5-dimethyl-1-phenylpyrazole;iridium(3+) (CID 58401810) is bis(1,5-dimethyl-4-phenylimidazole);3,5-dimethyl-1-phenylpyrazole;iridium(3+).

What is the SMILES notation for bis(1,5-dimethyl-4-phenylimidazole);3,5-dimethyl-1-phenylpyrazole;iridium(3+)?

The canonical SMILES for bis(1,5-dimethyl-4-phenylimidazole);3,5-dimethyl-1-phenylpyrazole;iridium(3+) is Cc1c(-c2[c-]cccc2)ncn1C.Cc1c(-c2[c-]cccc2)ncn1C.Cc1cc(C)n(-c2[c-]cccc2)n1.[Ir+3].

What is the InChIKey of bis(1,5-dimethyl-4-phenylimidazole);3,5-dimethyl-1-phenylpyrazole;iridium(3+)?

The InChIKey is XKSRFLBYSGJGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/3C11H11N2.Ir/c2*1-9-11(12-8-13(9)2)10-6-4-3-5-7-10;1-9-8-10(2)13(12-9)11-6-4-3-5-7-11;/h3*3-6,8H,1-2H3;/q3*-1;+3.

What are the key properties of bis(1,5-dimethyl-4-phenylimidazole);3,5-dimethyl-1-phenylpyrazole;iridium(3+)?

bis(1,5-dimethyl-4-phenylimidazole);3,5-dimethyl-1-phenylpyrazole;iridium(3+) has a molecular weight of 705.89 g/mol, XLogP of 6.68, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1,5-dimethyl-4-phenylimidazole);3,5-dimethyl-1-phenylpyrazole;iridium(3+) is sourced from PubChem (CID 58401810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).