6-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;1-phenylpyrazole

C54H33IrN5O-2 — CID 59359260

About 6-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;1-phenylpyrazole

6-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;1-phenylpyrazole (PubChem CID 59359260) has the molecular formula C54H33IrN5O-2 and a molecular weight of 960.11 g/mol. Its IUPAC name is 6-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;1-phenylpyrazole.

Molecular Properties

• Compound Name: 6-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;1-phenylpyrazole
• PubChem CID: 59359260
• Molecular Formula: C54H33IrN5O-2
• Molecular Weight: 960.11 g/mol
• Exact Mass: 960.23
• IUPAC Name: 6-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;1-phenylpyrazole
• SMILES: [Ir].[c-]1cccc2c3cc(-c4cccc(-n5c6ccccc6c6cc(-c7ccc8oc9ccccc9c8c7)ccc65)c4)ccc3c3ccnn3c12.[c-]1ccccc1-n1cccn1
• InChI: InChI=1S/C45H26N3O.C9H7N2.Ir/c1-4-13-40-34(11-1)38-26-30(31-18-21-45-39(27-31)36-12-3-6-15-44(36)49-45)17-20-41(38)47(40)32-9-7-8-28(24-32)29-16-19-35-37(25-29)33-10-2-5-14-42(33)48-43(35)22-23-46-48;1-2-5-9(6-3-1)11-8-4-7-10-11;/h1-13,15-27H;1-5,7-8H;/q2*-1
• InChIKey: BWDDUCKUYYMDAH-UHFFFAOYSA-N
• XLogP: 13.44
• TPSA: 53.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	960.11
LogP ≤ 5	13.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;1-phenylpyrazole?

The IUPAC name of 6-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;1-phenylpyrazole (CID 59359260) is 6-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;1-phenylpyrazole.

What is the SMILES notation for 6-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;1-phenylpyrazole?

The canonical SMILES for 6-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;1-phenylpyrazole is [Ir].[c-]1cccc2c3cc(-c4cccc(-n5c6ccccc6c6cc(-c7ccc8oc9ccccc9c8c7)ccc65)c4)ccc3c3ccnn3c12.[c-]1ccccc1-n1cccn1.

What is the InChIKey of 6-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;1-phenylpyrazole?

The InChIKey is BWDDUCKUYYMDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26N3O.C9H7N2.Ir/c1-4-13-40-34(11-1)38-26-30(31-18-21-45-39(27-31)36-12-3-6-15-44(36)49-45)17-20-41(38)47(40)32-9-7-8-28(24-32)29-16-19-35-37(25-29)33-10-2-5-14-42(33)48-43(35)22-23-46-48;1-2-5-9(6-3-1)11-8-4-7-10-11;/h1-13,15-27H;1-5,7-8H;/q2*-1;.

What are the key properties of 6-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;1-phenylpyrazole?

6-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;1-phenylpyrazole has a molecular weight of 960.11 g/mol, XLogP of 13.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;1-phenylpyrazole is sourced from PubChem (CID 59359260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).