3,5-dimethyl-1-phenylpyrazole;iridium(3+);1-methyl-3-[4-(4-phenylphenyl)benzene-6-id-1-yl]imidazolidin-2-ide

C33H31IrN4 — CID 162463185

About 3,5-dimethyl-1-phenylpyrazole;iridium(3+);1-methyl-3-[4-(4-phenylphenyl)benzene-6-id-1-yl]imidazolidin-2-ide

3,5-dimethyl-1-phenylpyrazole;iridium(3+);1-methyl-3-[4-(4-phenylphenyl)benzene-6-id-1-yl]imidazolidin-2-ide (PubChem CID 162463185) has the molecular formula C33H31IrN4 and a molecular weight of 675.86 g/mol. Its IUPAC name is 3,5-dimethyl-1-phenylpyrazole;iridium(3+);1-methyl-3-[4-(4-phenylphenyl)benzene-6-id-1-yl]imidazolidin-2-ide.

Molecular Properties

• Compound Name: 3,5-dimethyl-1-phenylpyrazole;iridium(3+);1-methyl-3-[4-(4-phenylphenyl)benzene-6-id-1-yl]imidazolidin-2-ide
• PubChem CID: 162463185
• Molecular Formula: C33H31IrN4
• Molecular Weight: 675.86 g/mol
• Exact Mass: 676.22
• IUPAC Name: 3,5-dimethyl-1-phenylpyrazole;iridium(3+);1-methyl-3-[4-(4-phenylphenyl)benzene-6-id-1-yl]imidazolidin-2-ide
• SMILES: CN1[CH-]N(c2[c-]cc(-c3ccc(-c4ccccc4)cc3)cc2)CC1.Cc1cc(C)n(-c2[c-]cccc2)n1.[Ir+3]
• InChI: InChI=1S/C22H20N2.C11H11N2.Ir/c1-23-15-16-24(17-23)22-13-11-21(12-14-22)20-9-7-19(8-10-20)18-5-3-2-4-6-18;1-9-8-10(2)13(12-9)11-6-4-3-5-7-11;/h2-13,17H,15-16H2,1H3;3-6,8H,1-2H3;/q-2;-1;+3
• InChIKey: QHZIBCOHXYCSEC-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 24.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.86
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-phenylpyrazole;iridium(3+);1-methyl-3-[4-(4-phenylphenyl)benzene-6-id-1-yl]imidazolidin-2-ide?

The IUPAC name of 3,5-dimethyl-1-phenylpyrazole;iridium(3+);1-methyl-3-[4-(4-phenylphenyl)benzene-6-id-1-yl]imidazolidin-2-ide (CID 162463185) is 3,5-dimethyl-1-phenylpyrazole;iridium(3+);1-methyl-3-[4-(4-phenylphenyl)benzene-6-id-1-yl]imidazolidin-2-ide.

What is the SMILES notation for 3,5-dimethyl-1-phenylpyrazole;iridium(3+);1-methyl-3-[4-(4-phenylphenyl)benzene-6-id-1-yl]imidazolidin-2-ide?

The canonical SMILES for 3,5-dimethyl-1-phenylpyrazole;iridium(3+);1-methyl-3-[4-(4-phenylphenyl)benzene-6-id-1-yl]imidazolidin-2-ide is CN1[CH-]N(c2[c-]cc(-c3ccc(-c4ccccc4)cc3)cc2)CC1.Cc1cc(C)n(-c2[c-]cccc2)n1.[Ir+3].

What is the InChIKey of 3,5-dimethyl-1-phenylpyrazole;iridium(3+);1-methyl-3-[4-(4-phenylphenyl)benzene-6-id-1-yl]imidazolidin-2-ide?

The InChIKey is QHZIBCOHXYCSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2.C11H11N2.Ir/c1-23-15-16-24(17-23)22-13-11-21(12-14-22)20-9-7-19(8-10-20)18-5-3-2-4-6-18;1-9-8-10(2)13(12-9)11-6-4-3-5-7-11;/h2-13,17H,15-16H2,1H3;3-6,8H,1-2H3;/q-2;-1;+3.

What are the key properties of 3,5-dimethyl-1-phenylpyrazole;iridium(3+);1-methyl-3-[4-(4-phenylphenyl)benzene-6-id-1-yl]imidazolidin-2-ide?

3,5-dimethyl-1-phenylpyrazole;iridium(3+);1-methyl-3-[4-(4-phenylphenyl)benzene-6-id-1-yl]imidazolidin-2-ide has a molecular weight of 675.86 g/mol, XLogP of 6.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dimethyl-1-phenylpyrazole;iridium(3+);1-methyl-3-[4-(4-phenylphenyl)benzene-6-id-1-yl]imidazolidin-2-ide is sourced from PubChem (CID 162463185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).