5-[4-[2-[3,5-bis[2-[4-[5-methyl-2-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-3-methyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazole;iridium(3+)

C66H66IrN9 — CID 58059056

About 5-[4-[2-[3,5-bis[2-[4-[5-methyl-2-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-3-methyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazole;iridium(3+)

5-[4-[2-[3,5-bis[2-[4-[5-methyl-2-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-3-methyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazole;iridium(3+) (PubChem CID 58059056) has the molecular formula C66H66IrN9 and a molecular weight of 1177.53 g/mol. Its IUPAC name is 5-[4-[2-[3,5-bis[2-[4-[5-methyl-2-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-3-methyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazole;iridium(3+).

Molecular Properties

• Compound Name: 5-[4-[2-[3,5-bis[2-[4-[5-methyl-2-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-3-methyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazole;iridium(3+)
• PubChem CID: 58059056
• Molecular Formula: C66H66IrN9
• Molecular Weight: 1177.53 g/mol
• Exact Mass: 1177.51
• IUPAC Name: 5-[4-[2-[3,5-bis[2-[4-[5-methyl-2-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-3-methyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazole;iridium(3+)
• SMILES: Cc1cc(C)c(-n2nc(C)nc2-c2[c-]cc(CCc3cc(CCc4c[c-]c(-c5nc(C)nn5-c5c(C)cc(C)cc5C)cc4)cc(CCc4c[c-]c(-c5nc(C)nn5-c5c(C)cc(C)cc5C)cc4)c3)cc2)c(C)c1.[Ir+3]
• InChI: InChI=1S/C66H66N9.Ir/c1-40-31-43(4)61(44(5)32-40)73-64(67-49(10)70-73)58-25-19-52(20-26-58)13-16-55-37-56(17-14-53-21-27-59(28-22-53)65-68-50(11)71-74(65)62-45(6)33-41(2)34-46(62)7)39-57(38-55)18-15-54-23-29-60(30-24-54)66-69-51(12)72-75(66)63-47(8)35-42(3)36-48(63)9;/h19-25,27,29,31-39H,13-18H2,1-12H3;/q-3;+3
• InChIKey: OLZPRIUKLMHJDX-UHFFFAOYSA-N
• XLogP: 13.88
• TPSA: 92.13 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1177.53
LogP ≤ 5	13.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[3,5-bis[2-[4-[5-methyl-2-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-3-methyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazole;iridium(3+)?

The IUPAC name of 5-[4-[2-[3,5-bis[2-[4-[5-methyl-2-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-3-methyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazole;iridium(3+) (CID 58059056) is 5-[4-[2-[3,5-bis[2-[4-[5-methyl-2-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-3-methyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazole;iridium(3+).

What is the SMILES notation for 5-[4-[2-[3,5-bis[2-[4-[5-methyl-2-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-3-methyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazole;iridium(3+)?

The canonical SMILES for 5-[4-[2-[3,5-bis[2-[4-[5-methyl-2-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-3-methyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazole;iridium(3+) is Cc1cc(C)c(-n2nc(C)nc2-c2[c-]cc(CCc3cc(CCc4c[c-]c(-c5nc(C)nn5-c5c(C)cc(C)cc5C)cc4)cc(CCc4c[c-]c(-c5nc(C)nn5-c5c(C)cc(C)cc5C)cc4)c3)cc2)c(C)c1.[Ir+3].

What is the InChIKey of 5-[4-[2-[3,5-bis[2-[4-[5-methyl-2-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-3-methyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazole;iridium(3+)?

The InChIKey is OLZPRIUKLMHJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H66N9.Ir/c1-40-31-43(4)61(44(5)32-40)73-64(67-49(10)70-73)58-25-19-52(20-26-58)13-16-55-37-56(17-14-53-21-27-59(28-22-53)65-68-50(11)71-74(65)62-45(6)33-41(2)34-46(62)7)39-57(38-55)18-15-54-23-29-60(30-24-54)66-69-51(12)72-75(66)63-47(8)35-42(3)36-48(63)9;/h19-25,27,29,31-39H,13-18H2,1-12H3;/q-3;+3.

What are the key properties of 5-[4-[2-[3,5-bis[2-[4-[5-methyl-2-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-3-methyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazole;iridium(3+)?

5-[4-[2-[3,5-bis[2-[4-[5-methyl-2-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-3-methyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazole;iridium(3+) has a molecular weight of 1177.53 g/mol, XLogP of 13.88, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-[3,5-bis[2-[4-[5-methyl-2-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-3-methyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazole;iridium(3+) is sourced from PubChem (CID 58059056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).