9-(8-carbazol-9-yldibenzofuran-3-yl)-3-[2,4-dimethyl-4-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-2-yl]carbazole;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole)

C98H87IrN8O — CID 58947356

About 9-(8-carbazol-9-yldibenzofuran-3-yl)-3-[2,4-dimethyl-4-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-2-yl]carbazole;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole)

9-(8-carbazol-9-yldibenzofuran-3-yl)-3-[2,4-dimethyl-4-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-2-yl]carbazole;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole) (PubChem CID 58947356) has the molecular formula C98H87IrN8O and a molecular weight of 1585.05 g/mol. Its IUPAC name is 9-(8-carbazol-9-yldibenzofuran-3-yl)-3-[2,4-dimethyl-4-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-2-yl]carbazole;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole).

Molecular Properties

• Compound Name: 9-(8-carbazol-9-yldibenzofuran-3-yl)-3-[2,4-dimethyl-4-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-2-yl]carbazole;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole)
• PubChem CID: 58947356
• Molecular Formula: C98H87IrN8O
• Molecular Weight: 1585.05 g/mol
• Exact Mass: 1584.66
• IUPAC Name: 9-(8-carbazol-9-yldibenzofuran-3-yl)-3-[2,4-dimethyl-4-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-2-yl]carbazole;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole)
• SMILES: CCC(C)(CC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)oc1ccc(-n3c4ccccc4c4ccccc43)cc12)c1c[c-]c(-c2nccn2-c2c(C)cc(C)cc2C)cc1.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.[Ir+3]
• InChI: InChI=1S/C62H53N4O.2C18H17N2.Ir/c1-8-62(7,43-23-21-42(22-24-43)60-63-31-32-64(60)59-40(3)33-39(2)34-41(59)4)38-61(5,6)44-25-29-56-51(35-44)49-17-11-14-20-55(49)66(56)46-26-28-50-52-36-45(27-30-57(52)67-58(50)37-46)65-53-18-12-9-15-47(53)48-16-10-13-19-54(48)65;2*1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;/h9-21,23-37H,8,38H2,1-7H3;2*4-7,9-12H,1-3H3;/q3*-1;+3
• InChIKey: FAQCQXHEQTYCKG-UHFFFAOYSA-N
• XLogP: 24.92
• TPSA: 76.46 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1585.05
LogP ≤ 5	24.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-(8-carbazol-9-yldibenzofuran-3-yl)-3-[2,4-dimethyl-4-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-2-yl]carbazole;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole)?

The IUPAC name of 9-(8-carbazol-9-yldibenzofuran-3-yl)-3-[2,4-dimethyl-4-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-2-yl]carbazole;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole) (CID 58947356) is 9-(8-carbazol-9-yldibenzofuran-3-yl)-3-[2,4-dimethyl-4-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-2-yl]carbazole;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole).

What is the SMILES notation for 9-(8-carbazol-9-yldibenzofuran-3-yl)-3-[2,4-dimethyl-4-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-2-yl]carbazole;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole)?

The canonical SMILES for 9-(8-carbazol-9-yldibenzofuran-3-yl)-3-[2,4-dimethyl-4-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-2-yl]carbazole;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole) is CCC(C)(CC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)oc1ccc(-n3c4ccccc4c4ccccc43)cc12)c1c[c-]c(-c2nccn2-c2c(C)cc(C)cc2C)cc1.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.[Ir+3].

What is the InChIKey of 9-(8-carbazol-9-yldibenzofuran-3-yl)-3-[2,4-dimethyl-4-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-2-yl]carbazole;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole)?

The InChIKey is FAQCQXHEQTYCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H53N4O.2C18H17N2.Ir/c1-8-62(7,43-23-21-42(22-24-43)60-63-31-32-64(60)59-40(3)33-39(2)34-41(59)4)38-61(5,6)44-25-29-56-51(35-44)49-17-11-14-20-55(49)66(56)46-26-28-50-52-36-45(27-30-57(52)67-58(50)37-46)65-53-18-12-9-15-47(53)48-16-10-13-19-54(48)65;2*1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;/h9-21,23-37H,8,38H2,1-7H3;2*4-7,9-12H,1-3H3;/q3*-1;+3.

What are the key properties of 9-(8-carbazol-9-yldibenzofuran-3-yl)-3-[2,4-dimethyl-4-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-2-yl]carbazole;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole)?

9-(8-carbazol-9-yldibenzofuran-3-yl)-3-[2,4-dimethyl-4-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-2-yl]carbazole;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole) has a molecular weight of 1585.05 g/mol, XLogP of 24.92, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(8-carbazol-9-yldibenzofuran-3-yl)-3-[2,4-dimethyl-4-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-2-yl]carbazole;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole) is sourced from PubChem (CID 58947356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).