4-(4-butyl-2-methylphenyl)-3-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;[4-[4-(4-tert-butylphenyl)-5-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]benzene-5-id-1-yl]-trimethylsilane;4-[2,6-di(propan-2-yl)phenyl]-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;tris(iridium)

C83H90Ir3N9Si-3 — CID 158588257

About 4-(4-butyl-2-methylphenyl)-3-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;[4-[4-(4-tert-butylphenyl)-5-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]benzene-5-id-1-yl]-trimethylsilane;4-[2,6-di(propan-2-yl)phenyl]-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;tris(iridium)

4-(4-butyl-2-methylphenyl)-3-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;[4-[4-(4-tert-butylphenyl)-5-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]benzene-5-id-1-yl]-trimethylsilane;4-[2,6-di(propan-2-yl)phenyl]-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;tris(iridium) (PubChem CID 158588257) has the molecular formula C83H90Ir3N9Si-3 and a molecular weight of 1818.43 g/mol. Its IUPAC name is 4-(4-butyl-2-methylphenyl)-3-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;[4-[4-(4-tert-butylphenyl)-5-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]benzene-5-id-1-yl]-trimethylsilane;4-[2,6-di(propan-2-yl)phenyl]-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;tris(iridium).

Molecular Properties

• Compound Name: 4-(4-butyl-2-methylphenyl)-3-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;[4-[4-(4-tert-butylphenyl)-5-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]benzene-5-id-1-yl]-trimethylsilane;4-[2,6-di(propan-2-yl)phenyl]-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;tris(iridium)
• PubChem CID: 158588257
• Molecular Formula: C83H90Ir3N9Si-3
• Molecular Weight: 1818.43 g/mol
• Exact Mass: 1819.60
• IUPAC Name: 4-(4-butyl-2-methylphenyl)-3-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;[4-[4-(4-tert-butylphenyl)-5-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]benzene-5-id-1-yl]-trimethylsilane;4-[2,6-di(propan-2-yl)phenyl]-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;tris(iridium)
• SMILES: CCCCc1ccc(-n2c(-c3[c-]cccc3)nnc2-c2c(C)cccc2C)c(C)c1.Cc1cccc(C)c1-c1nnc(-c2[c-]cc([Si](C)(C)C)cc2)n1-c1ccc(C(C)(C)C)cc1.Cc1ccccc1-c1nnc(-c2[c-]cccc2)n1-c1c(C(C)C)cccc1C(C)C.[Ir].[Ir].[Ir]
• InChI: InChI=1S/C29H34N3Si.2C27H28N3.3Ir/c1-20-10-9-11-21(2)26(20)28-31-30-27(22-12-18-25(19-13-22)33(6,7)8)32(28)24-16-14-23(15-17-24)29(3,4)5;1-18(2)22-16-11-17-23(19(3)4)25(22)30-26(21-13-7-6-8-14-21)28-29-27(30)24-15-10-9-12-20(24)5;1-5-6-13-22-16-17-24(21(4)18-22)30-26(23-14-8-7-9-15-23)28-29-27(30)25-19(2)11-10-12-20(25)3;;;/h9-12,14-19H,1-8H3;6-13,15-19H,1-5H3;7-12,14,16-18H,5-6,13H2,1-4H3;;;/q3*-1
• InChIKey: VLBVIELKVLCHHW-UHFFFAOYSA-N
• XLogP: 20.48
• TPSA: 92.13 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1818.43
LogP ≤ 5	20.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-butyl-2-methylphenyl)-3-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;[4-[4-(4-tert-butylphenyl)-5-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]benzene-5-id-1-yl]-trimethylsilane;4-[2,6-di(propan-2-yl)phenyl]-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;tris(iridium)?

The IUPAC name of 4-(4-butyl-2-methylphenyl)-3-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;[4-[4-(4-tert-butylphenyl)-5-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]benzene-5-id-1-yl]-trimethylsilane;4-[2,6-di(propan-2-yl)phenyl]-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;tris(iridium) (CID 158588257) is 4-(4-butyl-2-methylphenyl)-3-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;[4-[4-(4-tert-butylphenyl)-5-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]benzene-5-id-1-yl]-trimethylsilane;4-[2,6-di(propan-2-yl)phenyl]-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;tris(iridium).

What is the SMILES notation for 4-(4-butyl-2-methylphenyl)-3-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;[4-[4-(4-tert-butylphenyl)-5-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]benzene-5-id-1-yl]-trimethylsilane;4-[2,6-di(propan-2-yl)phenyl]-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;tris(iridium)?

The canonical SMILES for 4-(4-butyl-2-methylphenyl)-3-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;[4-[4-(4-tert-butylphenyl)-5-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]benzene-5-id-1-yl]-trimethylsilane;4-[2,6-di(propan-2-yl)phenyl]-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;tris(iridium) is CCCCc1ccc(-n2c(-c3[c-]cccc3)nnc2-c2c(C)cccc2C)c(C)c1.Cc1cccc(C)c1-c1nnc(-c2[c-]cc([Si](C)(C)C)cc2)n1-c1ccc(C(C)(C)C)cc1.Cc1ccccc1-c1nnc(-c2[c-]cccc2)n1-c1c(C(C)C)cccc1C(C)C.[Ir].[Ir].[Ir].

What is the InChIKey of 4-(4-butyl-2-methylphenyl)-3-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;[4-[4-(4-tert-butylphenyl)-5-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]benzene-5-id-1-yl]-trimethylsilane;4-[2,6-di(propan-2-yl)phenyl]-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;tris(iridium)?

The InChIKey is VLBVIELKVLCHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N3Si.2C27H28N3.3Ir/c1-20-10-9-11-21(2)26(20)28-31-30-27(22-12-18-25(19-13-22)33(6,7)8)32(28)24-16-14-23(15-17-24)29(3,4)5;1-18(2)22-16-11-17-23(19(3)4)25(22)30-26(21-13-7-6-8-14-21)28-29-27(30)24-15-10-9-12-20(24)5;1-5-6-13-22-16-17-24(21(4)18-22)30-26(23-14-8-7-9-15-23)28-29-27(30)25-19(2)11-10-12-20(25)3;;;/h9-12,14-19H,1-8H3;6-13,15-19H,1-5H3;7-12,14,16-18H,5-6,13H2,1-4H3;;;/q3*-1;;;.

What are the key properties of 4-(4-butyl-2-methylphenyl)-3-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;[4-[4-(4-tert-butylphenyl)-5-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]benzene-5-id-1-yl]-trimethylsilane;4-[2,6-di(propan-2-yl)phenyl]-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;tris(iridium)?

4-(4-butyl-2-methylphenyl)-3-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;[4-[4-(4-tert-butylphenyl)-5-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]benzene-5-id-1-yl]-trimethylsilane;4-[2,6-di(propan-2-yl)phenyl]-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;tris(iridium) has a molecular weight of 1818.43 g/mol, XLogP of 20.48, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-butyl-2-methylphenyl)-3-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;[4-[4-(4-tert-butylphenyl)-5-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]benzene-5-id-1-yl]-trimethylsilane;4-[2,6-di(propan-2-yl)phenyl]-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;tris(iridium) is sourced from PubChem (CID 158588257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).