1-[4-[2-[3,5-bis[2-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-5-(2,6-dimethylphenyl)-3-methylpyrazole;iridium(3+)

C66H63IrN6 — CID 58059137

About 1-[4-[2-[3,5-bis[2-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-5-(2,6-dimethylphenyl)-3-methylpyrazole;iridium(3+)

1-[4-[2-[3,5-bis[2-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-5-(2,6-dimethylphenyl)-3-methylpyrazole;iridium(3+) (PubChem CID 58059137) has the molecular formula C66H63IrN6 and a molecular weight of 1132.49 g/mol. Its IUPAC name is 1-[4-[2-[3,5-bis[2-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-5-(2,6-dimethylphenyl)-3-methylpyrazole;iridium(3+).

Molecular Properties

• Compound Name: 1-[4-[2-[3,5-bis[2-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-5-(2,6-dimethylphenyl)-3-methylpyrazole;iridium(3+)
• PubChem CID: 58059137
• Molecular Formula: C66H63IrN6
• Molecular Weight: 1132.49 g/mol
• Exact Mass: 1132.47
• IUPAC Name: 1-[4-[2-[3,5-bis[2-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-5-(2,6-dimethylphenyl)-3-methylpyrazole;iridium(3+)
• SMILES: Cc1cc(C)c(-n2ccnc2-c2[c-]cc(CCc3cc(CCc4c[c-]c(-c5nccn5-c5c(C)cc(C)cc5C)cc4)cc(CCc4c[c-]c(-n5nc(C)cc5-c5c(C)cccc5C)cc4)c3)cc2)c(C)c1.[Ir+3]
• InChI: InChI=1S/C66H63N6.Ir/c1-43-35-47(5)63(48(6)36-43)70-33-31-67-65(70)58-25-19-52(20-26-58)13-16-55-40-56(17-14-53-21-27-59(28-22-53)66-68-32-34-71(66)64-49(7)37-44(2)38-50(64)8)42-57(41-55)18-15-54-23-29-60(30-24-54)72-61(39-51(9)69-72)62-45(3)11-10-12-46(62)4;/h10-12,19-25,27,29,31-42H,13-18H2,1-9H3;/q-3;+3
• InChIKey: LGVKFHBQLGTPRN-UHFFFAOYSA-N
• XLogP: 14.77
• TPSA: 53.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1132.49
LogP ≤ 5	14.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[4-[2-[3,5-bis[2-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-5-(2,6-dimethylphenyl)-3-methylpyrazole;iridium(3+) (CID 58059137) is 1-[4-[2-[3,5-bis[2-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-5-(2,6-dimethylphenyl)-3-methylpyrazole;iridium(3+).

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

The canonical SMILES for 1-[4-[2-[3,5-bis[2-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-5-(2,6-dimethylphenyl)-3-methylpyrazole;iridium(3+) is Cc1cc(C)c(-n2ccnc2-c2[c-]cc(CCc3cc(CCc4c[c-]c(-c5nccn5-c5c(C)cc(C)cc5C)cc4)cc(CCc4c[c-]c(-n5nc(C)cc5-c5c(C)cccc5C)cc4)c3)cc2)c(C)c1.[Ir+3].

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

The InChIKey is LGVKFHBQLGTPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H63N6.Ir/c1-43-35-47(5)63(48(6)36-43)70-33-31-67-65(70)58-25-19-52(20-26-58)13-16-55-40-56(17-14-53-21-27-59(28-22-53)66-68-32-34-71(66)64-49(7)37-44(2)38-50(64)8)42-57(41-55)18-15-54-23-29-60(30-24-54)72-61(39-51(9)69-72)62-45(3)11-10-12-46(62)4;/h10-12,19-25,27,29,31-42H,13-18H2,1-9H3;/q-3;+3.

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

1-[4-[2-[3,5-bis[2-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-5-(2,6-dimethylphenyl)-3-methylpyrazole;iridium(3+) has a molecular weight of 1132.49 g/mol, XLogP of 14.77, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[3,5-bis[2-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-5-(2,6-dimethylphenyl)-3-methylpyrazole;iridium(3+) is sourced from PubChem (CID 58059137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).