6-(8-carbazol-9-yldibenzofuran-2-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;6-[8-[3-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]carbazol-9-yl]dibenzofuran-2-yl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide

C98H60IrN6O3-2 — CID 59359274

About 6-(8-carbazol-9-yldibenzofuran-2-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;6-[8-[3-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]carbazol-9-yl]dibenzofuran-2-yl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide

6-(8-carbazol-9-yldibenzofuran-2-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;6-[8-[3-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]carbazol-9-yl]dibenzofuran-2-yl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide (PubChem CID 59359274) has the molecular formula C98H60IrN6O3-2 and a molecular weight of 1561.81 g/mol. Its IUPAC name is 6-(8-carbazol-9-yldibenzofuran-2-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;6-[8-[3-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]carbazol-9-yl]dibenzofuran-2-yl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide.

Molecular Properties

• Compound Name: 6-(8-carbazol-9-yldibenzofuran-2-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;6-[8-[3-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]carbazol-9-yl]dibenzofuran-2-yl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide
• PubChem CID: 59359274
• Molecular Formula: C98H60IrN6O3-2
• Molecular Weight: 1561.81 g/mol
• Exact Mass: 1561.44
• IUPAC Name: 6-(8-carbazol-9-yldibenzofuran-2-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;6-[8-[3-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]carbazol-9-yl]dibenzofuran-2-yl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide
• SMILES: COc1c(-c2ccccc2)cc(C)cc1-c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc3oc4ccc(-c5ccc6c(c5)c5ccc[c-]c5n5nccc65)cc4c3c2)cc1.[Ir].[c-]1cccc2c3cc(-c4ccc5oc6ccc(-n7c8ccccc8c8ccccc87)cc6c5c4)ccc3c3ccnn3c12
• InChI: InChI=1S/C59H38N3O2.C39H22N3O.Ir/c1-36-30-47(38-10-4-3-5-11-38)59(63-2)48(31-36)39-18-16-37(17-19-39)40-21-25-54-50(33-40)45-13-6-8-14-53(45)61(54)43-23-27-58-52(35-43)51-34-42(22-26-57(51)64-58)41-20-24-46-49(32-41)44-12-7-9-15-55(44)62-56(46)28-29-60-62;1-4-10-34-27(7-1)28-8-2-5-11-35(28)41(34)26-15-18-39-33(23-26)32-22-25(14-17-38(32)43-39)24-13-16-30-31(21-24)29-9-3-6-12-36(29)42-37(30)19-20-40-42;/h3-14,16-35H,1-2H3;1-11,13-23H;/q2*-1
• InChIKey: YDWVVZASPLVZQB-UHFFFAOYSA-N
• XLogP: 25.52
• TPSA: 79.97 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1561.81
LogP ≤ 5	25.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(8-carbazol-9-yldibenzofuran-2-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;6-[8-[3-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]carbazol-9-yl]dibenzofuran-2-yl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide?

The IUPAC name of 6-(8-carbazol-9-yldibenzofuran-2-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;6-[8-[3-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]carbazol-9-yl]dibenzofuran-2-yl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide (CID 59359274) is 6-(8-carbazol-9-yldibenzofuran-2-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;6-[8-[3-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]carbazol-9-yl]dibenzofuran-2-yl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide.

What is the SMILES notation for 6-(8-carbazol-9-yldibenzofuran-2-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;6-[8-[3-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]carbazol-9-yl]dibenzofuran-2-yl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide?

The canonical SMILES for 6-(8-carbazol-9-yldibenzofuran-2-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;6-[8-[3-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]carbazol-9-yl]dibenzofuran-2-yl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide is COc1c(-c2ccccc2)cc(C)cc1-c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc3oc4ccc(-c5ccc6c(c5)c5ccc[c-]c5n5nccc65)cc4c3c2)cc1.[Ir].[c-]1cccc2c3cc(-c4ccc5oc6ccc(-n7c8ccccc8c8ccccc87)cc6c5c4)ccc3c3ccnn3c12.

What is the InChIKey of 6-(8-carbazol-9-yldibenzofuran-2-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;6-[8-[3-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]carbazol-9-yl]dibenzofuran-2-yl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide?

The InChIKey is YDWVVZASPLVZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H38N3O2.C39H22N3O.Ir/c1-36-30-47(38-10-4-3-5-11-38)59(63-2)48(31-36)39-18-16-37(17-19-39)40-21-25-54-50(33-40)45-13-6-8-14-53(45)61(54)43-23-27-58-52(35-43)51-34-42(22-26-57(51)64-58)41-20-24-46-49(32-41)44-12-7-9-15-55(44)62-56(46)28-29-60-62;1-4-10-34-27(7-1)28-8-2-5-11-35(28)41(34)26-15-18-39-33(23-26)32-22-25(14-17-38(32)43-39)24-13-16-30-31(21-24)29-9-3-6-12-36(29)42-37(30)19-20-40-42;/h3-14,16-35H,1-2H3;1-11,13-23H;/q2*-1;.

What are the key properties of 6-(8-carbazol-9-yldibenzofuran-2-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;6-[8-[3-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]carbazol-9-yl]dibenzofuran-2-yl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide?

6-(8-carbazol-9-yldibenzofuran-2-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;6-[8-[3-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]carbazol-9-yl]dibenzofuran-2-yl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide has a molecular weight of 1561.81 g/mol, XLogP of 25.52, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(8-carbazol-9-yldibenzofuran-2-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;6-[8-[3-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]carbazol-9-yl]dibenzofuran-2-yl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide is sourced from PubChem (CID 59359274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).