1,3-di(phenyl)-2H-imidazol-1-ium-2-ide;1-methyl-3-[3-(phenoxy)benzene-2-id-1-yl]-2H-imidazol-1-ium-2-ide;bis(palladium);bis(pyridine)

C41H32N6OPd2-4 — CID 161095388

About 1,3-di(phenyl)-2H-imidazol-1-ium-2-ide;1-methyl-3-[3-(phenoxy)benzene-2-id-1-yl]-2H-imidazol-1-ium-2-ide;bis(palladium);bis(pyridine)

1,3-di(phenyl)-2H-imidazol-1-ium-2-ide;1-methyl-3-[3-(phenoxy)benzene-2-id-1-yl]-2H-imidazol-1-ium-2-ide;bis(palladium);bis(pyridine) (PubChem CID 161095388) has the molecular formula C41H32N6OPd2-4 and a molecular weight of 837.59 g/mol. Its IUPAC name is 1,3-di(phenyl)-2H-imidazol-1-ium-2-ide;1-methyl-3-[3-(phenoxy)benzene-2-id-1-yl]-2H-imidazol-1-ium-2-ide;bis(palladium);bis(pyridine).

Molecular Properties

• Compound Name: 1,3-di(phenyl)-2H-imidazol-1-ium-2-ide;1-methyl-3-[3-(phenoxy)benzene-2-id-1-yl]-2H-imidazol-1-ium-2-ide;bis(palladium);bis(pyridine)
• PubChem CID: 161095388
• Molecular Formula: C41H32N6OPd2-4
• Molecular Weight: 837.59 g/mol
• Exact Mass: 836.07
• IUPAC Name: 1,3-di(phenyl)-2H-imidazol-1-ium-2-ide;1-methyl-3-[3-(phenoxy)benzene-2-id-1-yl]-2H-imidazol-1-ium-2-ide;bis(palladium);bis(pyridine)
• SMILES: C[n+]1[c-]n(-c2[c-]c(Oc3[c-]cccc3)ccc2)cc1.[Pd].[Pd].[c-]1ccccc1-n1[c-][n+](-c2[c-]cccc2)cc1.c1ccncc1.c1ccncc1
• InChI: InChI=1S/C16H12N2O.C15H10N2.2C5H5N.2Pd/c1-17-10-11-18(13-17)14-6-5-9-16(12-14)19-15-7-3-2-4-8-15;1-3-7-14(8-4-1)16-11-12-17(13-16)15-9-5-2-6-10-15;2*1-2-4-6-5-3-1;;/h2-7,9-11H,1H3;1-7,9,11-12H;2*1-5H;;/q2*-2
• InChIKey: SCTOGMDHCBREGU-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 52.63 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.59
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-di(phenyl)-2H-imidazol-1-ium-2-ide;1-methyl-3-[3-(phenoxy)benzene-2-id-1-yl]-2H-imidazol-1-ium-2-ide;bis(palladium);bis(pyridine)?

The IUPAC name of 1,3-di(phenyl)-2H-imidazol-1-ium-2-ide;1-methyl-3-[3-(phenoxy)benzene-2-id-1-yl]-2H-imidazol-1-ium-2-ide;bis(palladium);bis(pyridine) (CID 161095388) is 1,3-di(phenyl)-2H-imidazol-1-ium-2-ide;1-methyl-3-[3-(phenoxy)benzene-2-id-1-yl]-2H-imidazol-1-ium-2-ide;bis(palladium);bis(pyridine).

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

The canonical SMILES for 1,3-di(phenyl)-2H-imidazol-1-ium-2-ide;1-methyl-3-[3-(phenoxy)benzene-2-id-1-yl]-2H-imidazol-1-ium-2-ide;bis(palladium);bis(pyridine) is C[n+]1[c-]n(-c2[c-]c(Oc3[c-]cccc3)ccc2)cc1.[Pd].[Pd].[c-]1ccccc1-n1[c-][n+](-c2[c-]cccc2)cc1.c1ccncc1.c1ccncc1.

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

The InChIKey is SCTOGMDHCBREGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O.C15H10N2.2C5H5N.2Pd/c1-17-10-11-18(13-17)14-6-5-9-16(12-14)19-15-7-3-2-4-8-15;1-3-7-14(8-4-1)16-11-12-17(13-16)15-9-5-2-6-10-15;2*1-2-4-6-5-3-1;;/h2-7,9-11H,1H3;1-7,9,11-12H;2*1-5H;;/q2*-2;;;;.

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

1,3-di(phenyl)-2H-imidazol-1-ium-2-ide;1-methyl-3-[3-(phenoxy)benzene-2-id-1-yl]-2H-imidazol-1-ium-2-ide;bis(palladium);bis(pyridine) has a molecular weight of 837.59 g/mol, XLogP of 6.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-di(phenyl)-2H-imidazol-1-ium-2-ide;1-methyl-3-[3-(phenoxy)benzene-2-id-1-yl]-2H-imidazol-1-ium-2-ide;bis(palladium);bis(pyridine) is sourced from PubChem (CID 161095388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).