9-(8-carbazol-9-yldibenzofuran-3-yl)-3-[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)

C96H83IrN8O — CID 58947321

About 9-(8-carbazol-9-yldibenzofuran-3-yl)-3-[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-[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 58947321) has the molecular formula C96H83IrN8O and a molecular weight of 1556.99 g/mol. Its IUPAC name is 9-(8-carbazol-9-yldibenzofuran-3-yl)-3-[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-[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: 58947321
• Molecular Formula: C96H83IrN8O
• Molecular Weight: 1556.99 g/mol
• Exact Mass: 1556.63
• IUPAC Name: 9-(8-carbazol-9-yldibenzofuran-3-yl)-3-[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(CC(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/C60H49N4O.2C18H17N2.Ir/c1-6-41(42-19-21-43(22-20-42)60-61-29-30-62(60)59-39(4)31-37(2)32-40(59)5)33-38(3)44-23-27-56-51(34-44)49-15-9-12-18-55(49)64(56)46-24-26-50-52-35-45(25-28-57(52)65-58(50)36-46)63-53-16-10-7-13-47(53)48-14-8-11-17-54(48)63;2*1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;/h7-21,23-32,34-36,38,41H,6,33H2,1-5H3;2*4-7,9-12H,1-3H3;/q3*-1;+3
• InChIKey: QUDKJQALCINWIS-UHFFFAOYSA-N
• XLogP: 24.57
• TPSA: 76.46 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1556.99
LogP ≤ 5	24.57
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-[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-[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 58947321) is 9-(8-carbazol-9-yldibenzofuran-3-yl)-3-[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-[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-[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(CC(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-[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 QUDKJQALCINWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H49N4O.2C18H17N2.Ir/c1-6-41(42-19-21-43(22-20-42)60-61-29-30-62(60)59-39(4)31-37(2)32-40(59)5)33-38(3)44-23-27-56-51(34-44)49-15-9-12-18-55(49)64(56)46-24-26-50-52-35-45(25-28-57(52)65-58(50)36-46)63-53-16-10-7-13-47(53)48-14-8-11-17-54(48)63;2*1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;/h7-21,23-32,34-36,38,41H,6,33H2,1-5H3;2*4-7,9-12H,1-3H3;/q3*-1;+3.

What are the key properties of 9-(8-carbazol-9-yldibenzofuran-3-yl)-3-[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-[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 1556.99 g/mol, XLogP of 24.57, 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-[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 58947321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).