3-(2,6-dimethylphenyl)-8-(2,5-dimethylpyrrol-1-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole

C47H41IrN5-2 — CID 59358919

About 3-(2,6-dimethylphenyl)-8-(2,5-dimethylpyrrol-1-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole

3-(2,6-dimethylphenyl)-8-(2,5-dimethylpyrrol-1-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole (PubChem CID 59358919) has the molecular formula C47H41IrN5-2 and a molecular weight of 868.10 g/mol. Its IUPAC name is 3-(2,6-dimethylphenyl)-8-(2,5-dimethylpyrrol-1-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole.

Molecular Properties

• Compound Name: 3-(2,6-dimethylphenyl)-8-(2,5-dimethylpyrrol-1-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole
• PubChem CID: 59358919
• Molecular Formula: C47H41IrN5-2
• Molecular Weight: 868.10 g/mol
• Exact Mass: 868.30
• IUPAC Name: 3-(2,6-dimethylphenyl)-8-(2,5-dimethylpyrrol-1-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole
• SMILES: Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.Cc1cccc(C)c1-c1cnn2c3[c-]ccc(-n4c(C)ccc4C)c3c3ccccc3c12.[Ir]
• InChI: InChI=1S/C29H24N3.C18H17N2.Ir/c1-18-9-7-10-19(2)27(18)24-17-30-32-26-14-8-13-25(31-20(3)15-16-21(31)4)28(26)22-11-5-6-12-23(22)29(24)32;1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;/h5-13,15-17H,1-4H3;4-7,9-12H,1-3H3;/q2*-1
• InChIKey: YXOAXDZSSQJIFJ-UHFFFAOYSA-N
• XLogP: 11.39
• TPSA: 40.05 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.10
LogP ≤ 5	11.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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 3-(2,6-dimethylphenyl)-8-(2,5-dimethylpyrrol-1-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole?

The IUPAC name of 3-(2,6-dimethylphenyl)-8-(2,5-dimethylpyrrol-1-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole (CID 59358919) is 3-(2,6-dimethylphenyl)-8-(2,5-dimethylpyrrol-1-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole.

What is the SMILES notation for 3-(2,6-dimethylphenyl)-8-(2,5-dimethylpyrrol-1-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole?

The canonical SMILES for 3-(2,6-dimethylphenyl)-8-(2,5-dimethylpyrrol-1-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole is Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.Cc1cccc(C)c1-c1cnn2c3[c-]ccc(-n4c(C)ccc4C)c3c3ccccc3c12.[Ir].

What is the InChIKey of 3-(2,6-dimethylphenyl)-8-(2,5-dimethylpyrrol-1-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole?

The InChIKey is YXOAXDZSSQJIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N3.C18H17N2.Ir/c1-18-9-7-10-19(2)27(18)24-17-30-32-26-14-8-13-25(31-20(3)15-16-21(31)4)28(26)22-11-5-6-12-23(22)29(24)32;1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;/h5-13,15-17H,1-4H3;4-7,9-12H,1-3H3;/q2*-1;.

What are the key properties of 3-(2,6-dimethylphenyl)-8-(2,5-dimethylpyrrol-1-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole?

3-(2,6-dimethylphenyl)-8-(2,5-dimethylpyrrol-1-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole has a molecular weight of 868.10 g/mol, XLogP of 11.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-dimethylphenyl)-8-(2,5-dimethylpyrrol-1-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole is sourced from PubChem (CID 59358919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).