iridium;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;1-phenyl-3-phenyl-2H-benzimidazol-2-ide

C31H24IrN6-4 — CID 58556265

About iridium;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;1-phenyl-3-phenyl-2H-benzimidazol-2-ide

iridium;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;1-phenyl-3-phenyl-2H-benzimidazol-2-ide (PubChem CID 58556265) has the molecular formula C31H24IrN6-4 and a molecular weight of 672.79 g/mol. Its IUPAC name is iridium;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;1-phenyl-3-phenyl-2H-benzimidazol-2-ide.

Molecular Properties

• Compound Name: iridium;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;1-phenyl-3-phenyl-2H-benzimidazol-2-ide
• PubChem CID: 58556265
• Molecular Formula: C31H24IrN6-4
• Molecular Weight: 672.79 g/mol
• Exact Mass: 673.17
• IUPAC Name: iridium;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;1-phenyl-3-phenyl-2H-benzimidazol-2-ide
• SMILES: CN1[CH-]N(c2[c-]cccc2)c2nccnc21.[Ir].[c-]1ccccc1N1[CH-]N(c2ccccc2)c2ccccc21
• InChI: InChI=1S/C19H14N2.C12H10N4.Ir/c1-3-9-16(10-4-1)20-15-21(17-11-5-2-6-12-17)19-14-8-7-13-18(19)20;1-15-9-16(10-5-3-2-4-6-10)12-11(15)13-7-8-14-12;/h1-11,13-15H;2-5,7-9H,1H3;/q2*-2
• InChIKey: WFBXTOJVTBDGLY-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 38.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.79
LogP ≤ 5	6.88
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 iridium;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;1-phenyl-3-phenyl-2H-benzimidazol-2-ide?

The IUPAC name of iridium;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;1-phenyl-3-phenyl-2H-benzimidazol-2-ide (CID 58556265) is iridium;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;1-phenyl-3-phenyl-2H-benzimidazol-2-ide.

What is the SMILES notation for iridium;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;1-phenyl-3-phenyl-2H-benzimidazol-2-ide?

The canonical SMILES for iridium;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;1-phenyl-3-phenyl-2H-benzimidazol-2-ide is CN1[CH-]N(c2[c-]cccc2)c2nccnc21.[Ir].[c-]1ccccc1N1[CH-]N(c2ccccc2)c2ccccc21.

What is the InChIKey of iridium;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;1-phenyl-3-phenyl-2H-benzimidazol-2-ide?

The InChIKey is WFBXTOJVTBDGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2.C12H10N4.Ir/c1-3-9-16(10-4-1)20-15-21(17-11-5-2-6-12-17)19-14-8-7-13-18(19)20;1-15-9-16(10-5-3-2-4-6-10)12-11(15)13-7-8-14-12;/h1-11,13-15H;2-5,7-9H,1H3;/q2*-2;.

What are the key properties of iridium;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;1-phenyl-3-phenyl-2H-benzimidazol-2-ide?

iridium;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;1-phenyl-3-phenyl-2H-benzimidazol-2-ide has a molecular weight of 672.79 g/mol, XLogP of 6.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;1-phenyl-3-phenyl-2H-benzimidazol-2-ide is sourced from PubChem (CID 58556265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).