tris(5-[3-(4-hexyl-2,6-dimethylphenyl)benzene-6-id-1-yl]-1-methyl-3-propyl-1,2,4-triazole);tris(1-(4-hexyl-2,6-dimethylphenyl)-3-methyl-5-phenyl-1,2,4-triazole);tris(iridium);tris(1-methyl-5-phenyl-3-propyl-1,2,4-triazole)

C183H228Ir3N27-9 — CID 158018294

About tris(5-[3-(4-hexyl-2,6-dimethylphenyl)benzene-6-id-1-yl]-1-methyl-3-propyl-1,2,4-triazole);tris(1-(4-hexyl-2,6-dimethylphenyl)-3-methyl-5-phenyl-1,2,4-triazole);tris(iridium);tris(1-methyl-5-phenyl-3-propyl-1,2,4-triazole)

tris(5-[3-(4-hexyl-2,6-dimethylphenyl)benzene-6-id-1-yl]-1-methyl-3-propyl-1,2,4-triazole);tris(1-(4-hexyl-2,6-dimethylphenyl)-3-methyl-5-phenyl-1,2,4-triazole);tris(iridium);tris(1-methyl-5-phenyl-3-propyl-1,2,4-triazole) (PubChem CID 158018294) has the molecular formula C183H228Ir3N27-9 and a molecular weight of 3382.68 g/mol. Its IUPAC name is tris(5-[3-(4-hexyl-2,6-dimethylphenyl)benzene-6-id-1-yl]-1-methyl-3-propyl-1,2,4-triazole);tris(1-(4-hexyl-2,6-dimethylphenyl)-3-methyl-5-phenyl-1,2,4-triazole);tris(iridium);tris(1-methyl-5-phenyl-3-propyl-1,2,4-triazole).

Molecular Properties

• Compound Name: tris(5-[3-(4-hexyl-2,6-dimethylphenyl)benzene-6-id-1-yl]-1-methyl-3-propyl-1,2,4-triazole);tris(1-(4-hexyl-2,6-dimethylphenyl)-3-methyl-5-phenyl-1,2,4-triazole);tris(iridium);tris(1-methyl-5-phenyl-3-propyl-1,2,4-triazole)
• PubChem CID: 158018294
• Molecular Formula: C183H228Ir3N27-9
• Molecular Weight: 3382.68 g/mol
• Exact Mass: 3382.76
• IUPAC Name: tris(5-[3-(4-hexyl-2,6-dimethylphenyl)benzene-6-id-1-yl]-1-methyl-3-propyl-1,2,4-triazole);tris(1-(4-hexyl-2,6-dimethylphenyl)-3-methyl-5-phenyl-1,2,4-triazole);tris(iridium);tris(1-methyl-5-phenyl-3-propyl-1,2,4-triazole)
• SMILES: CCCCCCc1cc(C)c(-c2cc[c-]c(-c3nc(CCC)nn3C)c2)c(C)c1.CCCCCCc1cc(C)c(-c2cc[c-]c(-c3nc(CCC)nn3C)c2)c(C)c1.CCCCCCc1cc(C)c(-c2cc[c-]c(-c3nc(CCC)nn3C)c2)c(C)c1.CCCCCCc1cc(C)c(-n2nc(C)nc2-c2[c-]cccc2)c(C)c1.CCCCCCc1cc(C)c(-n2nc(C)nc2-c2[c-]cccc2)c(C)c1.CCCCCCc1cc(C)c(-n2nc(C)nc2-c2[c-]cccc2)c(C)c1.CCCc1nc(-c2[c-]cccc2)n(C)n1.CCCc1nc(-c2[c-]cccc2)n(C)n1.CCCc1nc(-c2[c-]cccc2)n(C)n1.[Ir].[Ir].[Ir]
• InChI: InChI=1S/3C26H34N3.3C23H28N3.3C12H14N3.3Ir/c3*1-6-8-9-10-13-21-16-19(3)25(20(4)17-21)22-14-11-15-23(18-22)26-27-24(12-7-2)28-29(26)5;3*1-5-6-7-9-12-20-15-17(2)22(18(3)16-20)26-23(24-19(4)25-26)21-13-10-8-11-14-21;3*1-3-7-11-13-12(15(2)14-11)10-8-5-4-6-9-10;;;/h3*11,14,16-18H,6-10,12-13H2,1-5H3;3*8,10-11,13,15-16H,5-7,9,12H2,1-4H3;3*4-6,8H,3,7H2,1-2H3;;;/q9*-1
• InChIKey: LZSBGXVJKRAIDY-UHFFFAOYSA-N
• XLogP: 43.97
• TPSA: 276.39 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 57
• Heavy Atoms: 213
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3382.68
LogP ≤ 5	43.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tris(5-[3-(4-hexyl-2,6-dimethylphenyl)benzene-6-id-1-yl]-1-methyl-3-propyl-1,2,4-triazole);tris(1-(4-hexyl-2,6-dimethylphenyl)-3-methyl-5-phenyl-1,2,4-triazole);tris(iridium);tris(1-methyl-5-phenyl-3-propyl-1,2,4-triazole)?

The IUPAC name of tris(5-[3-(4-hexyl-2,6-dimethylphenyl)benzene-6-id-1-yl]-1-methyl-3-propyl-1,2,4-triazole);tris(1-(4-hexyl-2,6-dimethylphenyl)-3-methyl-5-phenyl-1,2,4-triazole);tris(iridium);tris(1-methyl-5-phenyl-3-propyl-1,2,4-triazole) (CID 158018294) is tris(5-[3-(4-hexyl-2,6-dimethylphenyl)benzene-6-id-1-yl]-1-methyl-3-propyl-1,2,4-triazole);tris(1-(4-hexyl-2,6-dimethylphenyl)-3-methyl-5-phenyl-1,2,4-triazole);tris(iridium);tris(1-methyl-5-phenyl-3-propyl-1,2,4-triazole).

What is the SMILES notation for tris(5-[3-(4-hexyl-2,6-dimethylphenyl)benzene-6-id-1-yl]-1-methyl-3-propyl-1,2,4-triazole);tris(1-(4-hexyl-2,6-dimethylphenyl)-3-methyl-5-phenyl-1,2,4-triazole);tris(iridium);tris(1-methyl-5-phenyl-3-propyl-1,2,4-triazole)?

The canonical SMILES for tris(5-[3-(4-hexyl-2,6-dimethylphenyl)benzene-6-id-1-yl]-1-methyl-3-propyl-1,2,4-triazole);tris(1-(4-hexyl-2,6-dimethylphenyl)-3-methyl-5-phenyl-1,2,4-triazole);tris(iridium);tris(1-methyl-5-phenyl-3-propyl-1,2,4-triazole) is CCCCCCc1cc(C)c(-c2cc[c-]c(-c3nc(CCC)nn3C)c2)c(C)c1.CCCCCCc1cc(C)c(-c2cc[c-]c(-c3nc(CCC)nn3C)c2)c(C)c1.CCCCCCc1cc(C)c(-c2cc[c-]c(-c3nc(CCC)nn3C)c2)c(C)c1.CCCCCCc1cc(C)c(-n2nc(C)nc2-c2[c-]cccc2)c(C)c1.CCCCCCc1cc(C)c(-n2nc(C)nc2-c2[c-]cccc2)c(C)c1.CCCCCCc1cc(C)c(-n2nc(C)nc2-c2[c-]cccc2)c(C)c1.CCCc1nc(-c2[c-]cccc2)n(C)n1.CCCc1nc(-c2[c-]cccc2)n(C)n1.CCCc1nc(-c2[c-]cccc2)n(C)n1.[Ir].[Ir].[Ir].

What is the InChIKey of tris(5-[3-(4-hexyl-2,6-dimethylphenyl)benzene-6-id-1-yl]-1-methyl-3-propyl-1,2,4-triazole);tris(1-(4-hexyl-2,6-dimethylphenyl)-3-methyl-5-phenyl-1,2,4-triazole);tris(iridium);tris(1-methyl-5-phenyl-3-propyl-1,2,4-triazole)?

The InChIKey is LZSBGXVJKRAIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/3C26H34N3.3C23H28N3.3C12H14N3.3Ir/c3*1-6-8-9-10-13-21-16-19(3)25(20(4)17-21)22-14-11-15-23(18-22)26-27-24(12-7-2)28-29(26)5;3*1-5-6-7-9-12-20-15-17(2)22(18(3)16-20)26-23(24-19(4)25-26)21-13-10-8-11-14-21;3*1-3-7-11-13-12(15(2)14-11)10-8-5-4-6-9-10;;;/h3*11,14,16-18H,6-10,12-13H2,1-5H3;3*8,10-11,13,15-16H,5-7,9,12H2,1-4H3;3*4-6,8H,3,7H2,1-2H3;;;/q9*-1;;;.

What are the key properties of tris(5-[3-(4-hexyl-2,6-dimethylphenyl)benzene-6-id-1-yl]-1-methyl-3-propyl-1,2,4-triazole);tris(1-(4-hexyl-2,6-dimethylphenyl)-3-methyl-5-phenyl-1,2,4-triazole);tris(iridium);tris(1-methyl-5-phenyl-3-propyl-1,2,4-triazole)?

tris(5-[3-(4-hexyl-2,6-dimethylphenyl)benzene-6-id-1-yl]-1-methyl-3-propyl-1,2,4-triazole);tris(1-(4-hexyl-2,6-dimethylphenyl)-3-methyl-5-phenyl-1,2,4-triazole);tris(iridium);tris(1-methyl-5-phenyl-3-propyl-1,2,4-triazole) has a molecular weight of 3382.68 g/mol, XLogP of 43.97, 57 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for tris(5-[3-(4-hexyl-2,6-dimethylphenyl)benzene-6-id-1-yl]-1-methyl-3-propyl-1,2,4-triazole);tris(1-(4-hexyl-2,6-dimethylphenyl)-3-methyl-5-phenyl-1,2,4-triazole);tris(iridium);tris(1-methyl-5-phenyl-3-propyl-1,2,4-triazole) is sourced from PubChem (CID 158018294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).