tris(9-[4-[2-[3,5-dimethyl-4-[3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-4-id-1-yl]phenoxy]-5-methyl-3-phenylphenyl]phenyl]carbazole);iridium(3+)

C171H138IrN9O3 — CID 58947445

About tris(9-[4-[2-[3,5-dimethyl-4-[3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-4-id-1-yl]phenoxy]-5-methyl-3-phenylphenyl]phenyl]carbazole);iridium(3+)

tris(9-[4-[2-[3,5-dimethyl-4-[3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-4-id-1-yl]phenoxy]-5-methyl-3-phenylphenyl]phenyl]carbazole);iridium(3+) (PubChem CID 58947445) has the molecular formula C171H138IrN9O3 and a molecular weight of 2559.26 g/mol. Its IUPAC name is tris(9-[4-[2-[3,5-dimethyl-4-[3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-4-id-1-yl]phenoxy]-5-methyl-3-phenylphenyl]phenyl]carbazole);iridium(3+).

Molecular Properties

• Compound Name: tris(9-[4-[2-[3,5-dimethyl-4-[3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-4-id-1-yl]phenoxy]-5-methyl-3-phenylphenyl]phenyl]carbazole);iridium(3+)
• PubChem CID: 58947445
• Molecular Formula: C171H138IrN9O3
• Molecular Weight: 2559.26 g/mol
• Exact Mass: 2558.06
• IUPAC Name: tris(9-[4-[2-[3,5-dimethyl-4-[3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-4-id-1-yl]phenoxy]-5-methyl-3-phenylphenyl]phenyl]carbazole);iridium(3+)
• SMILES: Cc1cc(C)c(-n2ccnc2-c2[c-]ccc(-c3c(C)cc(Oc4c(-c5ccccc5)cc(C)cc4-c4ccc(-n5c6ccccc6c6ccccc65)cc4)cc3C)c2)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]ccc(-c3c(C)cc(Oc4c(-c5ccccc5)cc(C)cc4-c4ccc(-n5c6ccccc6c6ccccc65)cc4)cc3C)c2)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]ccc(-c3c(C)cc(Oc4c(-c5ccccc5)cc(C)cc4-c4ccc(-n5c6ccccc6c6ccccc65)cc4)cc3C)c2)c(C)c1.[Ir+3]
• InChI: InChI=1S/3C57H46N3O.Ir/c3*1-36-29-40(5)55(41(6)30-36)59-28-27-58-57(59)45-18-14-17-44(35-45)54-38(3)33-47(34-39(54)4)61-56-50(42-15-8-7-9-16-42)31-37(2)32-51(56)43-23-25-46(26-24-43)60-52-21-12-10-19-48(52)49-20-11-13-22-53(49)60;/h3*7-17,19-35H,1-6H3;/q3*-1;+3
• InChIKey: BTWXKIWPBABXIL-UHFFFAOYSA-N
• XLogP: 45.24
• TPSA: 95.94 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2559.26
LogP ≤ 5	45.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tris(9-[4-[2-[3,5-dimethyl-4-[3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-4-id-1-yl]phenoxy]-5-methyl-3-phenylphenyl]phenyl]carbazole);iridium(3+)?

The IUPAC name of tris(9-[4-[2-[3,5-dimethyl-4-[3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-4-id-1-yl]phenoxy]-5-methyl-3-phenylphenyl]phenyl]carbazole);iridium(3+) (CID 58947445) is tris(9-[4-[2-[3,5-dimethyl-4-[3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-4-id-1-yl]phenoxy]-5-methyl-3-phenylphenyl]phenyl]carbazole);iridium(3+).

What is the SMILES notation for tris(9-[4-[2-[3,5-dimethyl-4-[3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-4-id-1-yl]phenoxy]-5-methyl-3-phenylphenyl]phenyl]carbazole);iridium(3+)?

The canonical SMILES for tris(9-[4-[2-[3,5-dimethyl-4-[3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-4-id-1-yl]phenoxy]-5-methyl-3-phenylphenyl]phenyl]carbazole);iridium(3+) is Cc1cc(C)c(-n2ccnc2-c2[c-]ccc(-c3c(C)cc(Oc4c(-c5ccccc5)cc(C)cc4-c4ccc(-n5c6ccccc6c6ccccc65)cc4)cc3C)c2)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]ccc(-c3c(C)cc(Oc4c(-c5ccccc5)cc(C)cc4-c4ccc(-n5c6ccccc6c6ccccc65)cc4)cc3C)c2)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]ccc(-c3c(C)cc(Oc4c(-c5ccccc5)cc(C)cc4-c4ccc(-n5c6ccccc6c6ccccc65)cc4)cc3C)c2)c(C)c1.[Ir+3].

What is the InChIKey of tris(9-[4-[2-[3,5-dimethyl-4-[3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-4-id-1-yl]phenoxy]-5-methyl-3-phenylphenyl]phenyl]carbazole);iridium(3+)?

The InChIKey is BTWXKIWPBABXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/3C57H46N3O.Ir/c3*1-36-29-40(5)55(41(6)30-36)59-28-27-58-57(59)45-18-14-17-44(35-45)54-38(3)33-47(34-39(54)4)61-56-50(42-15-8-7-9-16-42)31-37(2)32-51(56)43-23-25-46(26-24-43)60-52-21-12-10-19-48(52)49-20-11-13-22-53(49)60;/h3*7-17,19-35H,1-6H3;/q3*-1;+3.

What are the key properties of tris(9-[4-[2-[3,5-dimethyl-4-[3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-4-id-1-yl]phenoxy]-5-methyl-3-phenylphenyl]phenyl]carbazole);iridium(3+)?

tris(9-[4-[2-[3,5-dimethyl-4-[3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-4-id-1-yl]phenoxy]-5-methyl-3-phenylphenyl]phenyl]carbazole);iridium(3+) has a molecular weight of 2559.26 g/mol, XLogP of 45.24, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tris(9-[4-[2-[3,5-dimethyl-4-[3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-4-id-1-yl]phenoxy]-5-methyl-3-phenylphenyl]phenyl]carbazole);iridium(3+) is sourced from PubChem (CID 58947445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).