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

C84H75IrN6 — CID 58059054

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

2-[4-[2-[3,5-bis[2-[4-[1-(2,6-dimethylphenyl)-5-(2-methylphenyl)imidazol-2-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-1-(2,6-dimethylphenyl)-5-(2-methylphenyl)imidazole;iridium(3+) (PubChem CID 58059054) has the molecular formula C84H75IrN6 and a molecular weight of 1360.78 g/mol. Its IUPAC name is 2-[4-[2-[3,5-bis[2-[4-[1-(2,6-dimethylphenyl)-5-(2-methylphenyl)imidazol-2-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-1-(2,6-dimethylphenyl)-5-(2-methylphenyl)imidazole;iridium(3+).

Molecular Properties

• Compound Name: 2-[4-[2-[3,5-bis[2-[4-[1-(2,6-dimethylphenyl)-5-(2-methylphenyl)imidazol-2-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-1-(2,6-dimethylphenyl)-5-(2-methylphenyl)imidazole;iridium(3+)
• PubChem CID: 58059054
• Molecular Formula: C84H75IrN6
• Molecular Weight: 1360.78 g/mol
• Exact Mass: 1360.57
• IUPAC Name: 2-[4-[2-[3,5-bis[2-[4-[1-(2,6-dimethylphenyl)-5-(2-methylphenyl)imidazol-2-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-1-(2,6-dimethylphenyl)-5-(2-methylphenyl)imidazole;iridium(3+)
• SMILES: Cc1ccccc1-c1cnc(-c2[c-]cc(CCc3cc(CCc4c[c-]c(-c5ncc(-c6ccccc6C)n5-c5c(C)cccc5C)cc4)cc(CCc4c[c-]c(-c5ncc(-c6ccccc6C)n5-c5c(C)cccc5C)cc4)c3)cc2)n1-c1c(C)cccc1C.[Ir+3]
• InChI: InChI=1S/C84H75N6.Ir/c1-55-19-10-13-28-73(55)76-52-85-82(88(76)79-58(4)22-16-23-59(79)5)70-43-37-64(38-44-70)31-34-67-49-68(35-32-65-39-45-71(46-40-65)83-86-53-77(74-29-14-11-20-56(74)2)89(83)80-60(6)24-17-25-61(80)7)51-69(50-67)36-33-66-41-47-72(48-42-66)84-87-54-78(75-30-15-12-21-57(75)3)90(84)81-62(8)26-18-27-63(81)9;/h10-30,37-43,45,47,49-54H,31-36H2,1-9H3;/q-3;+3
• InChIKey: HSESSTPEEMPSOJ-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-[4-[2-[3,5-bis[2-[4-[1-(2,6-dimethylphenyl)-5-(2-methylphenyl)imidazol-2-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-1-(2,6-dimethylphenyl)-5-(2-methylphenyl)imidazole;iridium(3+)?

The IUPAC name of 2-[4-[2-[3,5-bis[2-[4-[1-(2,6-dimethylphenyl)-5-(2-methylphenyl)imidazol-2-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-1-(2,6-dimethylphenyl)-5-(2-methylphenyl)imidazole;iridium(3+) (CID 58059054) is 2-[4-[2-[3,5-bis[2-[4-[1-(2,6-dimethylphenyl)-5-(2-methylphenyl)imidazol-2-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-1-(2,6-dimethylphenyl)-5-(2-methylphenyl)imidazole;iridium(3+).

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

The canonical SMILES for 2-[4-[2-[3,5-bis[2-[4-[1-(2,6-dimethylphenyl)-5-(2-methylphenyl)imidazol-2-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-1-(2,6-dimethylphenyl)-5-(2-methylphenyl)imidazole;iridium(3+) is Cc1ccccc1-c1cnc(-c2[c-]cc(CCc3cc(CCc4c[c-]c(-c5ncc(-c6ccccc6C)n5-c5c(C)cccc5C)cc4)cc(CCc4c[c-]c(-c5ncc(-c6ccccc6C)n5-c5c(C)cccc5C)cc4)c3)cc2)n1-c1c(C)cccc1C.[Ir+3].

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

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

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

2-[4-[2-[3,5-bis[2-[4-[1-(2,6-dimethylphenyl)-5-(2-methylphenyl)imidazol-2-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-1-(2,6-dimethylphenyl)-5-(2-methylphenyl)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-[4-[2-[3,5-bis[2-[4-[1-(2,6-dimethylphenyl)-5-(2-methylphenyl)imidazol-2-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-1-(2,6-dimethylphenyl)-5-(2-methylphenyl)imidazole;iridium(3+) is sourced from PubChem (CID 58059054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).