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

C45H26IrN3O- — CID 59358909

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

6-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium (PubChem CID 59358909) has the molecular formula C45H26IrN3O- and a molecular weight of 816.94 g/mol. Its IUPAC name is 6-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium.

Molecular Properties

• Compound Name: 6-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium
• PubChem CID: 59358909
• Molecular Formula: C45H26IrN3O-
• Molecular Weight: 816.94 g/mol
• Exact Mass: 817.17
• IUPAC Name: 6-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium
• SMILES: [Ir].[c-]1cccc2c3cc(-c4cccc(-n5c6ccccc6c6cc(-c7ccc8oc9ccccc9c8c7)ccc65)c4)ccc3c3ccnn3c12
• InChI: InChI=1S/C45H26N3O.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;/h1-13,15-27H;/q-1
• InChIKey: CQGJPIZVVHTXRD-UHFFFAOYSA-N
• XLogP: 11.77
• TPSA: 35.37 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.94
LogP ≤ 5	11.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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?

The IUPAC name of 6-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium (CID 59358909) is 6-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium.

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

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

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

The InChIKey is CQGJPIZVVHTXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26N3O.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;/h1-13,15-27H;/q-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?

6-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium has a molecular weight of 816.94 g/mol, XLogP of 11.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 59358909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).