iridium;4-[1-[4-(methoxymethyl)-1,3-dimethylpyrazol-5-yl]imidazol-2-yl]-3H-1,2-oxazol-3-ide;4-methyl-5-phenyl-3-phenyl-1,2,4-triazole

C28H26IrN8O2-2 — CID 58947173

About iridium;4-[1-[4-(methoxymethyl)-1,3-dimethylpyrazol-5-yl]imidazol-2-yl]-3H-1,2-oxazol-3-ide;4-methyl-5-phenyl-3-phenyl-1,2,4-triazole

iridium;4-[1-[4-(methoxymethyl)-1,3-dimethylpyrazol-5-yl]imidazol-2-yl]-3H-1,2-oxazol-3-ide;4-methyl-5-phenyl-3-phenyl-1,2,4-triazole (PubChem CID 58947173) has the molecular formula C28H26IrN8O2-2 and a molecular weight of 698.79 g/mol. Its IUPAC name is iridium;4-[1-[4-(methoxymethyl)-1,3-dimethylpyrazol-5-yl]imidazol-2-yl]-3H-1,2-oxazol-3-ide;4-methyl-5-phenyl-3-phenyl-1,2,4-triazole.

Molecular Properties

• Compound Name: iridium;4-[1-[4-(methoxymethyl)-1,3-dimethylpyrazol-5-yl]imidazol-2-yl]-3H-1,2-oxazol-3-ide;4-methyl-5-phenyl-3-phenyl-1,2,4-triazole
• PubChem CID: 58947173
• Molecular Formula: C28H26IrN8O2-2
• Molecular Weight: 698.79 g/mol
• Exact Mass: 699.18
• IUPAC Name: iridium;4-[1-[4-(methoxymethyl)-1,3-dimethylpyrazol-5-yl]imidazol-2-yl]-3H-1,2-oxazol-3-ide;4-methyl-5-phenyl-3-phenyl-1,2,4-triazole
• SMILES: COCc1c(C)nn(C)c1-n1ccnc1-c1[c-]noc1.Cn1c(-c2[c-]cccc2)nnc1-c1ccccc1.[Ir]
• InChI: InChI=1S/C15H12N3.C13H14N5O2.Ir/c1-18-14(12-8-4-2-5-9-12)16-17-15(18)13-10-6-3-7-11-13;1-9-11(8-19-3)13(17(2)16-9)18-5-4-14-12(18)10-6-15-20-7-10;/h2-10H,1H3;4-5,7H,8H2,1-3H3;/q2*-1
• InChIKey: BOQZLRWYFHZICX-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 101.61 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	698.79
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iridium;4-[1-[4-(methoxymethyl)-1,3-dimethylpyrazol-5-yl]imidazol-2-yl]-3H-1,2-oxazol-3-ide;4-methyl-5-phenyl-3-phenyl-1,2,4-triazole?

The IUPAC name of iridium;4-[1-[4-(methoxymethyl)-1,3-dimethylpyrazol-5-yl]imidazol-2-yl]-3H-1,2-oxazol-3-ide;4-methyl-5-phenyl-3-phenyl-1,2,4-triazole (CID 58947173) is iridium;4-[1-[4-(methoxymethyl)-1,3-dimethylpyrazol-5-yl]imidazol-2-yl]-3H-1,2-oxazol-3-ide;4-methyl-5-phenyl-3-phenyl-1,2,4-triazole.

What is the SMILES notation for iridium;4-[1-[4-(methoxymethyl)-1,3-dimethylpyrazol-5-yl]imidazol-2-yl]-3H-1,2-oxazol-3-ide;4-methyl-5-phenyl-3-phenyl-1,2,4-triazole?

The canonical SMILES for iridium;4-[1-[4-(methoxymethyl)-1,3-dimethylpyrazol-5-yl]imidazol-2-yl]-3H-1,2-oxazol-3-ide;4-methyl-5-phenyl-3-phenyl-1,2,4-triazole is COCc1c(C)nn(C)c1-n1ccnc1-c1[c-]noc1.Cn1c(-c2[c-]cccc2)nnc1-c1ccccc1.[Ir].

What is the InChIKey of iridium;4-[1-[4-(methoxymethyl)-1,3-dimethylpyrazol-5-yl]imidazol-2-yl]-3H-1,2-oxazol-3-ide;4-methyl-5-phenyl-3-phenyl-1,2,4-triazole?

The InChIKey is BOQZLRWYFHZICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N3.C13H14N5O2.Ir/c1-18-14(12-8-4-2-5-9-12)16-17-15(18)13-10-6-3-7-11-13;1-9-11(8-19-3)13(17(2)16-9)18-5-4-14-12(18)10-6-15-20-7-10;/h2-10H,1H3;4-5,7H,8H2,1-3H3;/q2*-1;.

What are the key properties of iridium;4-[1-[4-(methoxymethyl)-1,3-dimethylpyrazol-5-yl]imidazol-2-yl]-3H-1,2-oxazol-3-ide;4-methyl-5-phenyl-3-phenyl-1,2,4-triazole?

iridium;4-[1-[4-(methoxymethyl)-1,3-dimethylpyrazol-5-yl]imidazol-2-yl]-3H-1,2-oxazol-3-ide;4-methyl-5-phenyl-3-phenyl-1,2,4-triazole has a molecular weight of 698.79 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;4-[1-[4-(methoxymethyl)-1,3-dimethylpyrazol-5-yl]imidazol-2-yl]-3H-1,2-oxazol-3-ide;4-methyl-5-phenyl-3-phenyl-1,2,4-triazole is sourced from PubChem (CID 58947173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).