3-[4-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-1,2,4-triazol-3-yl]-4H-pyridin-4-ide;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;5-(4-ethenyl-2-methylphenyl)-3-methyl-1-[3-(2,3,4,5-tetramethylpyrrol-1-yl)benzene-6-id-1-yl]-1,2,4-triazole;tris(iridium);3-methyl-5-(2-methylphenyl)-1-[3-(2,3,4,5-tetramethylpyrrol-1-yl)benzene-6-id-1-yl]-1,2,4-triazole

C91H98Ir3N14-4 — CID 160757071

About 3-[4-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-1,2,4-triazol-3-yl]-4H-pyridin-4-ide;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;5-(4-ethenyl-2-methylphenyl)-3-methyl-1-[3-(2,3,4,5-tetramethylpyrrol-1-yl)benzene-6-id-1-yl]-1,2,4-triazole;tris(iridium);3-methyl-5-(2-methylphenyl)-1-[3-(2,3,4,5-tetramethylpyrrol-1-yl)benzene-6-id-1-yl]-1,2,4-triazole

3-[4-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-1,2,4-triazol-3-yl]-4H-pyridin-4-ide;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;5-(4-ethenyl-2-methylphenyl)-3-methyl-1-[3-(2,3,4,5-tetramethylpyrrol-1-yl)benzene-6-id-1-yl]-1,2,4-triazole;tris(iridium);3-methyl-5-(2-methylphenyl)-1-[3-(2,3,4,5-tetramethylpyrrol-1-yl)benzene-6-id-1-yl]-1,2,4-triazole (PubChem CID 160757071) has the molecular formula C91H98Ir3N14-4 and a molecular weight of 1964.53 g/mol. Its IUPAC name is 3-[4-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-1,2,4-triazol-3-yl]-4H-pyridin-4-ide;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;5-(4-ethenyl-2-methylphenyl)-3-methyl-1-[3-(2,3,4,5-tetramethylpyrrol-1-yl)benzene-6-id-1-yl]-1,2,4-triazole;tris(iridium);3-methyl-5-(2-methylphenyl)-1-[3-(2,3,4,5-tetramethylpyrrol-1-yl)benzene-6-id-1-yl]-1,2,4-triazole.

Molecular Properties

• Compound Name: 3-[4-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-1,2,4-triazol-3-yl]-4H-pyridin-4-ide;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;5-(4-ethenyl-2-methylphenyl)-3-methyl-1-[3-(2,3,4,5-tetramethylpyrrol-1-yl)benzene-6-id-1-yl]-1,2,4-triazole;tris(iridium);3-methyl-5-(2-methylphenyl)-1-[3-(2,3,4,5-tetramethylpyrrol-1-yl)benzene-6-id-1-yl]-1,2,4-triazole
• PubChem CID: 160757071
• Molecular Formula: C91H98Ir3N14-4
• Molecular Weight: 1964.53 g/mol
• Exact Mass: 1965.70
• IUPAC Name: 3-[4-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-1,2,4-triazol-3-yl]-4H-pyridin-4-ide;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;5-(4-ethenyl-2-methylphenyl)-3-methyl-1-[3-(2,3,4,5-tetramethylpyrrol-1-yl)benzene-6-id-1-yl]-1,2,4-triazole;tris(iridium);3-methyl-5-(2-methylphenyl)-1-[3-(2,3,4,5-tetramethylpyrrol-1-yl)benzene-6-id-1-yl]-1,2,4-triazole
• SMILES: C=Cc1ccc(-c2nc(C)nn2-c2[c-]ccc(-n3c(C)c(C)c(C)c3C)c2)c(C)c1.CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.Cc1cc(CC(C)(C)C)cc(C)c1-n1cnnc1-c1[c-]ccnc1.Cc1nc(-c2ccccc2C)n(-c2[c-]ccc(-n3c(C)c(C)c(C)c3C)c2)n1.[Ir].[Ir].[Ir]
• InChI: InChI=1S/C26H27N4.C24H25N4.C21H23N2.C20H23N4.3Ir/c1-8-22-12-13-25(16(2)14-22)26-27-21(7)28-30(26)24-11-9-10-23(15-24)29-19(5)17(3)18(4)20(29)6;1-15-10-7-8-13-23(15)24-25-20(6)26-28(24)22-12-9-11-21(14-22)27-18(4)16(2)17(3)19(27)5;1-15(2)18-11-8-12-19(16(3)4)20(18)23-14-13-22-21(23)17-9-6-5-7-10-17;1-14-9-16(11-20(3,4)5)10-15(2)18(14)24-13-22-23-19(24)17-7-6-8-21-12-17;;;/h8-10,12-15H,1H2,2-7H3;7-11,13-14H,1-6H3;5-9,11-16H,1-4H3;6,8-10,12-13H,11H2,1-5H3;;;/q4*-1
• InChIKey: OBYLUZAKOVMBLD-UHFFFAOYSA-N
• XLogP: 21.31
• TPSA: 132.70 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1964.53
LogP ≤ 5	21.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-1,2,4-triazol-3-yl]-4H-pyridin-4-ide;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;5-(4-ethenyl-2-methylphenyl)-3-methyl-1-[3-(2,3,4,5-tetramethylpyrrol-1-yl)benzene-6-id-1-yl]-1,2,4-triazole;tris(iridium);3-methyl-5-(2-methylphenyl)-1-[3-(2,3,4,5-tetramethylpyrrol-1-yl)benzene-6-id-1-yl]-1,2,4-triazole?

The IUPAC name of 3-[4-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-1,2,4-triazol-3-yl]-4H-pyridin-4-ide;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;5-(4-ethenyl-2-methylphenyl)-3-methyl-1-[3-(2,3,4,5-tetramethylpyrrol-1-yl)benzene-6-id-1-yl]-1,2,4-triazole;tris(iridium);3-methyl-5-(2-methylphenyl)-1-[3-(2,3,4,5-tetramethylpyrrol-1-yl)benzene-6-id-1-yl]-1,2,4-triazole (CID 160757071) is 3-[4-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-1,2,4-triazol-3-yl]-4H-pyridin-4-ide;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;5-(4-ethenyl-2-methylphenyl)-3-methyl-1-[3-(2,3,4,5-tetramethylpyrrol-1-yl)benzene-6-id-1-yl]-1,2,4-triazole;tris(iridium);3-methyl-5-(2-methylphenyl)-1-[3-(2,3,4,5-tetramethylpyrrol-1-yl)benzene-6-id-1-yl]-1,2,4-triazole.

What is the SMILES notation for 3-[4-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-1,2,4-triazol-3-yl]-4H-pyridin-4-ide;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;5-(4-ethenyl-2-methylphenyl)-3-methyl-1-[3-(2,3,4,5-tetramethylpyrrol-1-yl)benzene-6-id-1-yl]-1,2,4-triazole;tris(iridium);3-methyl-5-(2-methylphenyl)-1-[3-(2,3,4,5-tetramethylpyrrol-1-yl)benzene-6-id-1-yl]-1,2,4-triazole?

The canonical SMILES for 3-[4-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-1,2,4-triazol-3-yl]-4H-pyridin-4-ide;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;5-(4-ethenyl-2-methylphenyl)-3-methyl-1-[3-(2,3,4,5-tetramethylpyrrol-1-yl)benzene-6-id-1-yl]-1,2,4-triazole;tris(iridium);3-methyl-5-(2-methylphenyl)-1-[3-(2,3,4,5-tetramethylpyrrol-1-yl)benzene-6-id-1-yl]-1,2,4-triazole is C=Cc1ccc(-c2nc(C)nn2-c2[c-]ccc(-n3c(C)c(C)c(C)c3C)c2)c(C)c1.CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.Cc1cc(CC(C)(C)C)cc(C)c1-n1cnnc1-c1[c-]ccnc1.Cc1nc(-c2ccccc2C)n(-c2[c-]ccc(-n3c(C)c(C)c(C)c3C)c2)n1.[Ir].[Ir].[Ir].

What is the InChIKey of 3-[4-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-1,2,4-triazol-3-yl]-4H-pyridin-4-ide;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;5-(4-ethenyl-2-methylphenyl)-3-methyl-1-[3-(2,3,4,5-tetramethylpyrrol-1-yl)benzene-6-id-1-yl]-1,2,4-triazole;tris(iridium);3-methyl-5-(2-methylphenyl)-1-[3-(2,3,4,5-tetramethylpyrrol-1-yl)benzene-6-id-1-yl]-1,2,4-triazole?

The InChIKey is OBYLUZAKOVMBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N4.C24H25N4.C21H23N2.C20H23N4.3Ir/c1-8-22-12-13-25(16(2)14-22)26-27-21(7)28-30(26)24-11-9-10-23(15-24)29-19(5)17(3)18(4)20(29)6;1-15-10-7-8-13-23(15)24-25-20(6)26-28(24)22-12-9-11-21(14-22)27-18(4)16(2)17(3)19(27)5;1-15(2)18-11-8-12-19(16(3)4)20(18)23-14-13-22-21(23)17-9-6-5-7-10-17;1-14-9-16(11-20(3,4)5)10-15(2)18(14)24-13-22-23-19(24)17-7-6-8-21-12-17;;;/h8-10,12-15H,1H2,2-7H3;7-11,13-14H,1-6H3;5-9,11-16H,1-4H3;6,8-10,12-13H,11H2,1-5H3;;;/q4*-1;;;.

What are the key properties of 3-[4-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-1,2,4-triazol-3-yl]-4H-pyridin-4-ide;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;5-(4-ethenyl-2-methylphenyl)-3-methyl-1-[3-(2,3,4,5-tetramethylpyrrol-1-yl)benzene-6-id-1-yl]-1,2,4-triazole;tris(iridium);3-methyl-5-(2-methylphenyl)-1-[3-(2,3,4,5-tetramethylpyrrol-1-yl)benzene-6-id-1-yl]-1,2,4-triazole?

3-[4-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-1,2,4-triazol-3-yl]-4H-pyridin-4-ide;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;5-(4-ethenyl-2-methylphenyl)-3-methyl-1-[3-(2,3,4,5-tetramethylpyrrol-1-yl)benzene-6-id-1-yl]-1,2,4-triazole;tris(iridium);3-methyl-5-(2-methylphenyl)-1-[3-(2,3,4,5-tetramethylpyrrol-1-yl)benzene-6-id-1-yl]-1,2,4-triazole has a molecular weight of 1964.53 g/mol, XLogP of 21.31, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-1,2,4-triazol-3-yl]-4H-pyridin-4-ide;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;5-(4-ethenyl-2-methylphenyl)-3-methyl-1-[3-(2,3,4,5-tetramethylpyrrol-1-yl)benzene-6-id-1-yl]-1,2,4-triazole;tris(iridium);3-methyl-5-(2-methylphenyl)-1-[3-(2,3,4,5-tetramethylpyrrol-1-yl)benzene-6-id-1-yl]-1,2,4-triazole is sourced from PubChem (CID 160757071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).