1,3-di(phenyl)-2H-imidazol-2-ide;iridium;1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]-2H-imidazol-2-ide

C29H26IrN6-6 — CID 168830637

About 1,3-di(phenyl)-2H-imidazol-2-ide;iridium;1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]-2H-imidazol-2-ide

1,3-di(phenyl)-2H-imidazol-2-ide;iridium;1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]-2H-imidazol-2-ide (PubChem CID 168830637) has the molecular formula C29H26IrN6-6 and a molecular weight of 650.79 g/mol. Its IUPAC name is 1,3-di(phenyl)-2H-imidazol-2-ide;iridium;1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]-2H-imidazol-2-ide.

Molecular Properties

• Compound Name: 1,3-di(phenyl)-2H-imidazol-2-ide;iridium;1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]-2H-imidazol-2-ide
• PubChem CID: 168830637
• Molecular Formula: C29H26IrN6-6
• Molecular Weight: 650.79 g/mol
• Exact Mass: 651.19
• IUPAC Name: 1,3-di(phenyl)-2H-imidazol-2-ide;iridium;1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]-2H-imidazol-2-ide
• SMILES: CN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)ccc2)[CH-]1.[Ir].[c-]1ccccc1N1C=CN(c2[c-]cccc2)[CH-]1
• InChI: InChI=1S/C15H11N2.C14H15N4.Ir/c1-3-7-14(8-4-1)16-11-12-17(13-16)15-9-5-2-6-10-15;1-15-6-8-17(11-15)13-4-3-5-14(10-13)18-9-7-16(2)12-18;/h1-7,9,11-13H;3-9,11-12H,1-2H3;/q2*-3
• InChIKey: ILXZTVYNKUTHBL-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 19.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.79
LogP ≤ 5	5.37
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 1,3-di(phenyl)-2H-imidazol-2-ide;iridium;1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]-2H-imidazol-2-ide?

The IUPAC name of 1,3-di(phenyl)-2H-imidazol-2-ide;iridium;1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]-2H-imidazol-2-ide (CID 168830637) is 1,3-di(phenyl)-2H-imidazol-2-ide;iridium;1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]-2H-imidazol-2-ide.

What is the SMILES notation for 1,3-di(phenyl)-2H-imidazol-2-ide;iridium;1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]-2H-imidazol-2-ide?

The canonical SMILES for 1,3-di(phenyl)-2H-imidazol-2-ide;iridium;1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]-2H-imidazol-2-ide is CN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)ccc2)[CH-]1.[Ir].[c-]1ccccc1N1C=CN(c2[c-]cccc2)[CH-]1.

What is the InChIKey of 1,3-di(phenyl)-2H-imidazol-2-ide;iridium;1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]-2H-imidazol-2-ide?

The InChIKey is ILXZTVYNKUTHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N2.C14H15N4.Ir/c1-3-7-14(8-4-1)16-11-12-17(13-16)15-9-5-2-6-10-15;1-15-6-8-17(11-15)13-4-3-5-14(10-13)18-9-7-16(2)12-18;/h1-7,9,11-13H;3-9,11-12H,1-2H3;/q2*-3;.

What are the key properties of 1,3-di(phenyl)-2H-imidazol-2-ide;iridium;1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]-2H-imidazol-2-ide?

1,3-di(phenyl)-2H-imidazol-2-ide;iridium;1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]-2H-imidazol-2-ide has a molecular weight of 650.79 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-di(phenyl)-2H-imidazol-2-ide;iridium;1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]-2H-imidazol-2-ide is sourced from PubChem (CID 168830637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).