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

C84H75IrN6 — CID 58058960

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

2-[3-[2-[2-[3,5-bis[2-[2-[3-[1-(2,6-dimethylphenyl)imidazol-2-yl]benzene-4-id-1-yl]-3-methylphenyl]ethyl]phenyl]ethyl]-6-methylphenyl]benzene-6-id-1-yl]-1-(2,6-dimethylphenyl)imidazole;iridium(3+) (PubChem CID 58058960) has the molecular formula C84H75IrN6 and a molecular weight of 1360.78 g/mol. Its IUPAC name is 2-[3-[2-[2-[3,5-bis[2-[2-[3-[1-(2,6-dimethylphenyl)imidazol-2-yl]benzene-4-id-1-yl]-3-methylphenyl]ethyl]phenyl]ethyl]-6-methylphenyl]benzene-6-id-1-yl]-1-(2,6-dimethylphenyl)imidazole;iridium(3+).

Molecular Properties

• Compound Name: 2-[3-[2-[2-[3,5-bis[2-[2-[3-[1-(2,6-dimethylphenyl)imidazol-2-yl]benzene-4-id-1-yl]-3-methylphenyl]ethyl]phenyl]ethyl]-6-methylphenyl]benzene-6-id-1-yl]-1-(2,6-dimethylphenyl)imidazole;iridium(3+)
• PubChem CID: 58058960
• Molecular Formula: C84H75IrN6
• Molecular Weight: 1360.78 g/mol
• Exact Mass: 1360.57
• IUPAC Name: 2-[3-[2-[2-[3,5-bis[2-[2-[3-[1-(2,6-dimethylphenyl)imidazol-2-yl]benzene-4-id-1-yl]-3-methylphenyl]ethyl]phenyl]ethyl]-6-methylphenyl]benzene-6-id-1-yl]-1-(2,6-dimethylphenyl)imidazole;iridium(3+)
• SMILES: Cc1cccc(CCc2cc(CCc3cccc(C)c3-c3cc[c-]c(-c4nccn4-c4c(C)cccc4C)c3)cc(CCc3cccc(C)c3-c3cc[c-]c(-c4nccn4-c4c(C)cccc4C)c3)c2)c1-c1cc[c-]c(-c2nccn2-c2c(C)cccc2C)c1.[Ir+3]
• InChI: InChI=1S/C84H75N6.Ir/c1-55-19-13-28-67(76(55)70-31-16-34-73(52-70)82-85-43-46-88(82)79-58(4)22-10-23-59(79)5)40-37-64-49-65(38-41-68-29-14-20-56(2)77(68)71-32-17-35-74(53-71)83-86-44-47-89(83)80-60(6)24-11-25-61(80)7)51-66(50-64)39-42-69-30-15-21-57(3)78(69)72-33-18-36-75(54-72)84-87-45-48-90(84)81-62(8)26-12-27-63(81)9;/h10-33,43-54H,37-42H2,1-9H3;/q-3;+3
• InChIKey: VPFITFVXZBMHEX-UHFFFAOYSA-N
• XLogP: 19.78
• TPSA: 53.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1360.78
LogP ≤ 5	19.78
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 2-[3-[2-[2-[3,5-bis[2-[2-[3-[1-(2,6-dimethylphenyl)imidazol-2-yl]benzene-4-id-1-yl]-3-methylphenyl]ethyl]phenyl]ethyl]-6-methylphenyl]benzene-6-id-1-yl]-1-(2,6-dimethylphenyl)imidazole;iridium(3+)?

The IUPAC name of 2-[3-[2-[2-[3,5-bis[2-[2-[3-[1-(2,6-dimethylphenyl)imidazol-2-yl]benzene-4-id-1-yl]-3-methylphenyl]ethyl]phenyl]ethyl]-6-methylphenyl]benzene-6-id-1-yl]-1-(2,6-dimethylphenyl)imidazole;iridium(3+) (CID 58058960) is 2-[3-[2-[2-[3,5-bis[2-[2-[3-[1-(2,6-dimethylphenyl)imidazol-2-yl]benzene-4-id-1-yl]-3-methylphenyl]ethyl]phenyl]ethyl]-6-methylphenyl]benzene-6-id-1-yl]-1-(2,6-dimethylphenyl)imidazole;iridium(3+).

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

The canonical SMILES for 2-[3-[2-[2-[3,5-bis[2-[2-[3-[1-(2,6-dimethylphenyl)imidazol-2-yl]benzene-4-id-1-yl]-3-methylphenyl]ethyl]phenyl]ethyl]-6-methylphenyl]benzene-6-id-1-yl]-1-(2,6-dimethylphenyl)imidazole;iridium(3+) is Cc1cccc(CCc2cc(CCc3cccc(C)c3-c3cc[c-]c(-c4nccn4-c4c(C)cccc4C)c3)cc(CCc3cccc(C)c3-c3cc[c-]c(-c4nccn4-c4c(C)cccc4C)c3)c2)c1-c1cc[c-]c(-c2nccn2-c2c(C)cccc2C)c1.[Ir+3].

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

The InChIKey is VPFITFVXZBMHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H75N6.Ir/c1-55-19-13-28-67(76(55)70-31-16-34-73(52-70)82-85-43-46-88(82)79-58(4)22-10-23-59(79)5)40-37-64-49-65(38-41-68-29-14-20-56(2)77(68)71-32-17-35-74(53-71)83-86-44-47-89(83)80-60(6)24-11-25-61(80)7)51-66(50-64)39-42-69-30-15-21-57(3)78(69)72-33-18-36-75(54-72)84-87-45-48-90(84)81-62(8)26-12-27-63(81)9;/h10-33,43-54H,37-42H2,1-9H3;/q-3;+3.

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

2-[3-[2-[2-[3,5-bis[2-[2-[3-[1-(2,6-dimethylphenyl)imidazol-2-yl]benzene-4-id-1-yl]-3-methylphenyl]ethyl]phenyl]ethyl]-6-methylphenyl]benzene-6-id-1-yl]-1-(2,6-dimethylphenyl)imidazole;iridium(3+) has a molecular weight of 1360.78 g/mol, XLogP of 19.78, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[2-[3,5-bis[2-[2-[3-[1-(2,6-dimethylphenyl)imidazol-2-yl]benzene-4-id-1-yl]-3-methylphenyl]ethyl]phenyl]ethyl]-6-methylphenyl]benzene-6-id-1-yl]-1-(2,6-dimethylphenyl)imidazole;iridium(3+) is sourced from PubChem (CID 58058960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).