1-(2,6-dimethylphenyl)-2-[3-[4-[3-(2,6-dimethylphenyl)-2-(4-fluorobenzene-6-id-1-yl)imidazol-4-yl]oxybutoxy]-4-fluorobenzene-2-id-1-yl]-4-[5-[1-(2,6-dimethylphenyl)-2-(4-fluorobenzene-6-id-1-yl)imidazol-4-yl]oxypentoxy]imidazole;iridium(3+)

C60H56F3IrN6O4 — CID 157056610

About 1-(2,6-dimethylphenyl)-2-[3-[4-[3-(2,6-dimethylphenyl)-2-(4-fluorobenzene-6-id-1-yl)imidazol-4-yl]oxybutoxy]-4-fluorobenzene-2-id-1-yl]-4-[5-[1-(2,6-dimethylphenyl)-2-(4-fluorobenzene-6-id-1-yl)imidazol-4-yl]oxypentoxy]imidazole;iridium(3+)

1-(2,6-dimethylphenyl)-2-[3-[4-[3-(2,6-dimethylphenyl)-2-(4-fluorobenzene-6-id-1-yl)imidazol-4-yl]oxybutoxy]-4-fluorobenzene-2-id-1-yl]-4-[5-[1-(2,6-dimethylphenyl)-2-(4-fluorobenzene-6-id-1-yl)imidazol-4-yl]oxypentoxy]imidazole;iridium(3+) (PubChem CID 157056610) has the molecular formula C60H56F3IrN6O4 and a molecular weight of 1174.36 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-2-[3-[4-[3-(2,6-dimethylphenyl)-2-(4-fluorobenzene-6-id-1-yl)imidazol-4-yl]oxybutoxy]-4-fluorobenzene-2-id-1-yl]-4-[5-[1-(2,6-dimethylphenyl)-2-(4-fluorobenzene-6-id-1-yl)imidazol-4-yl]oxypentoxy]imidazole;iridium(3+).

Molecular Properties

• Compound Name: 1-(2,6-dimethylphenyl)-2-[3-[4-[3-(2,6-dimethylphenyl)-2-(4-fluorobenzene-6-id-1-yl)imidazol-4-yl]oxybutoxy]-4-fluorobenzene-2-id-1-yl]-4-[5-[1-(2,6-dimethylphenyl)-2-(4-fluorobenzene-6-id-1-yl)imidazol-4-yl]oxypentoxy]imidazole;iridium(3+)
• PubChem CID: 157056610
• Molecular Formula: C60H56F3IrN6O4
• Molecular Weight: 1174.36 g/mol
• Exact Mass: 1174.39
• IUPAC Name: 1-(2,6-dimethylphenyl)-2-[3-[4-[3-(2,6-dimethylphenyl)-2-(4-fluorobenzene-6-id-1-yl)imidazol-4-yl]oxybutoxy]-4-fluorobenzene-2-id-1-yl]-4-[5-[1-(2,6-dimethylphenyl)-2-(4-fluorobenzene-6-id-1-yl)imidazol-4-yl]oxypentoxy]imidazole;iridium(3+)
• SMILES: Cc1cccc(C)c1-n1cc(OCCCCCOc2cn(-c3c(C)cccc3C)c(-c3[c-]c(OCCCCOc4cnc(-c5[c-]cc(F)cc5)n4-c4c(C)cccc4C)c(F)cc3)n2)nc1-c1[c-]cc(F)cc1.[Ir+3]
• InChI: InChI=1S/C60H56F3N6O4.Ir/c1-39-15-12-16-40(2)55(39)67-37-52(65-59(67)46-23-28-49(62)29-24-46)71-32-8-7-9-33-72-53-38-68(56-41(3)17-13-18-42(56)4)60(66-53)47-25-30-50(63)51(35-47)70-31-10-11-34-73-54-36-64-58(45-21-26-48(61)27-22-45)69(54)57-43(5)19-14-20-44(57)6;/h12-21,23,25-30,36-38H,7-11,31-34H2,1-6H3;/q-3;+3
• InChIKey: SLVIJNPRPTXGGU-UHFFFAOYSA-N
• XLogP: 13.78
• TPSA: 90.38 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1174.36
LogP ≤ 5	13.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 1-(2,6-dimethylphenyl)-2-[3-[4-[3-(2,6-dimethylphenyl)-2-(4-fluorobenzene-6-id-1-yl)imidazol-4-yl]oxybutoxy]-4-fluorobenzene-2-id-1-yl]-4-[5-[1-(2,6-dimethylphenyl)-2-(4-fluorobenzene-6-id-1-yl)imidazol-4-yl]oxypentoxy]imidazole;iridium(3+)?

The IUPAC name of 1-(2,6-dimethylphenyl)-2-[3-[4-[3-(2,6-dimethylphenyl)-2-(4-fluorobenzene-6-id-1-yl)imidazol-4-yl]oxybutoxy]-4-fluorobenzene-2-id-1-yl]-4-[5-[1-(2,6-dimethylphenyl)-2-(4-fluorobenzene-6-id-1-yl)imidazol-4-yl]oxypentoxy]imidazole;iridium(3+) (CID 157056610) is 1-(2,6-dimethylphenyl)-2-[3-[4-[3-(2,6-dimethylphenyl)-2-(4-fluorobenzene-6-id-1-yl)imidazol-4-yl]oxybutoxy]-4-fluorobenzene-2-id-1-yl]-4-[5-[1-(2,6-dimethylphenyl)-2-(4-fluorobenzene-6-id-1-yl)imidazol-4-yl]oxypentoxy]imidazole;iridium(3+).

What is the SMILES notation for 1-(2,6-dimethylphenyl)-2-[3-[4-[3-(2,6-dimethylphenyl)-2-(4-fluorobenzene-6-id-1-yl)imidazol-4-yl]oxybutoxy]-4-fluorobenzene-2-id-1-yl]-4-[5-[1-(2,6-dimethylphenyl)-2-(4-fluorobenzene-6-id-1-yl)imidazol-4-yl]oxypentoxy]imidazole;iridium(3+)?

The canonical SMILES for 1-(2,6-dimethylphenyl)-2-[3-[4-[3-(2,6-dimethylphenyl)-2-(4-fluorobenzene-6-id-1-yl)imidazol-4-yl]oxybutoxy]-4-fluorobenzene-2-id-1-yl]-4-[5-[1-(2,6-dimethylphenyl)-2-(4-fluorobenzene-6-id-1-yl)imidazol-4-yl]oxypentoxy]imidazole;iridium(3+) is Cc1cccc(C)c1-n1cc(OCCCCCOc2cn(-c3c(C)cccc3C)c(-c3[c-]c(OCCCCOc4cnc(-c5[c-]cc(F)cc5)n4-c4c(C)cccc4C)c(F)cc3)n2)nc1-c1[c-]cc(F)cc1.[Ir+3].

What is the InChIKey of 1-(2,6-dimethylphenyl)-2-[3-[4-[3-(2,6-dimethylphenyl)-2-(4-fluorobenzene-6-id-1-yl)imidazol-4-yl]oxybutoxy]-4-fluorobenzene-2-id-1-yl]-4-[5-[1-(2,6-dimethylphenyl)-2-(4-fluorobenzene-6-id-1-yl)imidazol-4-yl]oxypentoxy]imidazole;iridium(3+)?

The InChIKey is SLVIJNPRPTXGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H56F3N6O4.Ir/c1-39-15-12-16-40(2)55(39)67-37-52(65-59(67)46-23-28-49(62)29-24-46)71-32-8-7-9-33-72-53-38-68(56-41(3)17-13-18-42(56)4)60(66-53)47-25-30-50(63)51(35-47)70-31-10-11-34-73-54-36-64-58(45-21-26-48(61)27-22-45)69(54)57-43(5)19-14-20-44(57)6;/h12-21,23,25-30,36-38H,7-11,31-34H2,1-6H3;/q-3;+3.

What are the key properties of 1-(2,6-dimethylphenyl)-2-[3-[4-[3-(2,6-dimethylphenyl)-2-(4-fluorobenzene-6-id-1-yl)imidazol-4-yl]oxybutoxy]-4-fluorobenzene-2-id-1-yl]-4-[5-[1-(2,6-dimethylphenyl)-2-(4-fluorobenzene-6-id-1-yl)imidazol-4-yl]oxypentoxy]imidazole;iridium(3+)?

1-(2,6-dimethylphenyl)-2-[3-[4-[3-(2,6-dimethylphenyl)-2-(4-fluorobenzene-6-id-1-yl)imidazol-4-yl]oxybutoxy]-4-fluorobenzene-2-id-1-yl]-4-[5-[1-(2,6-dimethylphenyl)-2-(4-fluorobenzene-6-id-1-yl)imidazol-4-yl]oxypentoxy]imidazole;iridium(3+) has a molecular weight of 1174.36 g/mol, XLogP of 13.78, 21 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,6-dimethylphenyl)-2-[3-[4-[3-(2,6-dimethylphenyl)-2-(4-fluorobenzene-6-id-1-yl)imidazol-4-yl]oxybutoxy]-4-fluorobenzene-2-id-1-yl]-4-[5-[1-(2,6-dimethylphenyl)-2-(4-fluorobenzene-6-id-1-yl)imidazol-4-yl]oxypentoxy]imidazole;iridium(3+) is sourced from PubChem (CID 157056610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).