2-[3-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyrimidine;4-[3-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyrimidine;5-[3-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyrimidine;tris(iridium)

C60H48Ir3N15-3 — CID 157293958

About 2-[3-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyrimidine;4-[3-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyrimidine;5-[3-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyrimidine;tris(iridium)

2-[3-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyrimidine;4-[3-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyrimidine;5-[3-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyrimidine;tris(iridium) (PubChem CID 157293958) has the molecular formula C60H48Ir3N15-3 and a molecular weight of 1555.80 g/mol. Its IUPAC name is 2-[3-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyrimidine;4-[3-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyrimidine;5-[3-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyrimidine;tris(iridium).

Molecular Properties

• Compound Name: 2-[3-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyrimidine;4-[3-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyrimidine;5-[3-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyrimidine;tris(iridium)
• PubChem CID: 157293958
• Molecular Formula: C60H48Ir3N15-3
• Molecular Weight: 1555.80 g/mol
• Exact Mass: 1557.31
• IUPAC Name: 2-[3-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyrimidine;4-[3-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyrimidine;5-[3-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyrimidine;tris(iridium)
• SMILES: Cc1cccc(C)c1-c1nnc(-c2[c-]cccc2)n1-c1ccncn1.Cc1cccc(C)c1-c1nnc(-c2[c-]cccc2)n1-c1cncnc1.Cc1cccc(C)c1-c1nnc(-c2[c-]cccc2)n1-c1ncccn1.[Ir].[Ir].[Ir]
• InChI: InChI=1S/3C20H16N5.3Ir/c1-14-8-6-9-15(2)17(14)19-24-23-18(16-10-4-3-5-11-16)25(19)20-21-12-7-13-22-20;1-14-7-6-8-15(2)18(14)20-24-23-19(16-9-4-3-5-10-16)25(20)17-11-21-13-22-12-17;1-14-7-6-8-15(2)18(14)20-24-23-19(16-9-4-3-5-10-16)25(20)17-11-12-21-13-22-17;;;/h3-10,12-13H,1-2H3;2*3-9,11-13H,1-2H3;;;/q3*-1
• InChIKey: XESGFAROCKZFEU-UHFFFAOYSA-N
• XLogP: 11.42
• TPSA: 169.47 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1555.80
LogP ≤ 5	11.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyrimidine;4-[3-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyrimidine;5-[3-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyrimidine;tris(iridium)?

The IUPAC name of 2-[3-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyrimidine;4-[3-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyrimidine;5-[3-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyrimidine;tris(iridium) (CID 157293958) is 2-[3-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyrimidine;4-[3-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyrimidine;5-[3-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyrimidine;tris(iridium).

What is the SMILES notation for 2-[3-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyrimidine;4-[3-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyrimidine;5-[3-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyrimidine;tris(iridium)?

The canonical SMILES for 2-[3-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyrimidine;4-[3-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyrimidine;5-[3-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyrimidine;tris(iridium) is Cc1cccc(C)c1-c1nnc(-c2[c-]cccc2)n1-c1ccncn1.Cc1cccc(C)c1-c1nnc(-c2[c-]cccc2)n1-c1cncnc1.Cc1cccc(C)c1-c1nnc(-c2[c-]cccc2)n1-c1ncccn1.[Ir].[Ir].[Ir].

What is the InChIKey of 2-[3-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyrimidine;4-[3-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyrimidine;5-[3-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyrimidine;tris(iridium)?

The InChIKey is XESGFAROCKZFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/3C20H16N5.3Ir/c1-14-8-6-9-15(2)17(14)19-24-23-18(16-10-4-3-5-11-16)25(19)20-21-12-7-13-22-20;1-14-7-6-8-15(2)18(14)20-24-23-19(16-9-4-3-5-10-16)25(20)17-11-21-13-22-12-17;1-14-7-6-8-15(2)18(14)20-24-23-19(16-9-4-3-5-10-16)25(20)17-11-12-21-13-22-17;;;/h3-10,12-13H,1-2H3;2*3-9,11-13H,1-2H3;;;/q3*-1;;;.

What are the key properties of 2-[3-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyrimidine;4-[3-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyrimidine;5-[3-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyrimidine;tris(iridium)?

2-[3-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyrimidine;4-[3-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyrimidine;5-[3-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyrimidine;tris(iridium) has a molecular weight of 1555.80 g/mol, XLogP of 11.42, 9 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyrimidine;4-[3-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyrimidine;5-[3-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyrimidine;tris(iridium) is sourced from PubChem (CID 157293958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).