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

C114H93IrN8O2 — CID 58099636

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

9-[8-[3-(8-carbazol-9-yldibenzofuran-2-yl)-5-[4-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-2-yl]phenyl]dibenzofuran-2-yl]carbazole;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole) (PubChem CID 58099636) has the molecular formula C114H93IrN8O2 and a molecular weight of 1799.27 g/mol. Its IUPAC name is 9-[8-[3-(8-carbazol-9-yldibenzofuran-2-yl)-5-[4-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-2-yl]phenyl]dibenzofuran-2-yl]carbazole;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole).

Molecular Properties

• Compound Name: 9-[8-[3-(8-carbazol-9-yldibenzofuran-2-yl)-5-[4-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-2-yl]phenyl]dibenzofuran-2-yl]carbazole;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole)
• PubChem CID: 58099636
• Molecular Formula: C114H93IrN8O2
• Molecular Weight: 1799.27 g/mol
• Exact Mass: 1798.71
• IUPAC Name: 9-[8-[3-(8-carbazol-9-yldibenzofuran-2-yl)-5-[4-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-2-yl]phenyl]dibenzofuran-2-yl]carbazole;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole)
• SMILES: CCC(CC(C)c1cc(-c2ccc3oc4ccc(-n5c6ccccc6c6ccccc65)cc4c3c2)cc(-c2ccc3oc4ccc(-n5c6ccccc6c6ccccc65)cc4c3c2)c1)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/C78H59N4O2.2C18H17N2.Ir/c1-6-51(52-23-25-53(26-24-52)78-79-35-36-80(78)77-49(4)37-47(2)38-50(77)5)39-48(3)56-40-57(54-27-31-73-65(43-54)67-45-59(29-33-75(67)83-73)81-69-19-11-7-15-61(69)62-16-8-12-20-70(62)81)42-58(41-56)55-28-32-74-66(44-55)68-46-60(30-34-76(68)84-74)82-71-21-13-9-17-63(71)64-18-10-14-22-72(64)82;2*1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;/h7-25,27-38,40-46,48,51H,6,39H2,1-5H3;2*4-7,9-12H,1-3H3;/q3*-1;+3
• InChIKey: GTSIEJAWMCAXLJ-UHFFFAOYSA-N
• XLogP: 29.81
• TPSA: 89.60 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1799.27
LogP ≤ 5	29.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 9-[8-[3-(8-carbazol-9-yldibenzofuran-2-yl)-5-[4-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-2-yl]phenyl]dibenzofuran-2-yl]carbazole;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole) (CID 58099636) is 9-[8-[3-(8-carbazol-9-yldibenzofuran-2-yl)-5-[4-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-2-yl]phenyl]dibenzofuran-2-yl]carbazole;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole).

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

The canonical SMILES for 9-[8-[3-(8-carbazol-9-yldibenzofuran-2-yl)-5-[4-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-2-yl]phenyl]dibenzofuran-2-yl]carbazole;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole) is CCC(CC(C)c1cc(-c2ccc3oc4ccc(-n5c6ccccc6c6ccccc65)cc4c3c2)cc(-c2ccc3oc4ccc(-n5c6ccccc6c6ccccc65)cc4c3c2)c1)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-[3-(8-carbazol-9-yldibenzofuran-2-yl)-5-[4-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-2-yl]phenyl]dibenzofuran-2-yl]carbazole;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole)?

The InChIKey is GTSIEJAWMCAXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H59N4O2.2C18H17N2.Ir/c1-6-51(52-23-25-53(26-24-52)78-79-35-36-80(78)77-49(4)37-47(2)38-50(77)5)39-48(3)56-40-57(54-27-31-73-65(43-54)67-45-59(29-33-75(67)83-73)81-69-19-11-7-15-61(69)62-16-8-12-20-70(62)81)42-58(41-56)55-28-32-74-66(44-55)68-46-60(30-34-76(68)84-74)82-71-21-13-9-17-63(71)64-18-10-14-22-72(64)82;2*1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;/h7-25,27-38,40-46,48,51H,6,39H2,1-5H3;2*4-7,9-12H,1-3H3;/q3*-1;+3.

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

9-[8-[3-(8-carbazol-9-yldibenzofuran-2-yl)-5-[4-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-2-yl]phenyl]dibenzofuran-2-yl]carbazole;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole) has a molecular weight of 1799.27 g/mol, XLogP of 29.81, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[8-[3-(8-carbazol-9-yldibenzofuran-2-yl)-5-[4-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-2-yl]phenyl]dibenzofuran-2-yl]carbazole;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole) is sourced from PubChem (CID 58099636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).