2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;3-(2,6-diphenylphenyl)-6,7-dimethyl-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium

C45H30F2IrN4-2 — CID 58162931

About 2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;3-(2,6-diphenylphenyl)-6,7-dimethyl-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium

2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;3-(2,6-diphenylphenyl)-6,7-dimethyl-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium (PubChem CID 58162931) has the molecular formula C45H30F2IrN4-2 and a molecular weight of 856.98 g/mol. Its IUPAC name is 2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;3-(2,6-diphenylphenyl)-6,7-dimethyl-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium.

Molecular Properties

• Compound Name: 2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;3-(2,6-diphenylphenyl)-6,7-dimethyl-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium
• PubChem CID: 58162931
• Molecular Formula: C45H30F2IrN4-2
• Molecular Weight: 856.98 g/mol
• Exact Mass: 857.21
• IUPAC Name: 2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;3-(2,6-diphenylphenyl)-6,7-dimethyl-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium
• SMILES: Cc1cc2c3ccc[c-]c3c3ncc(-c4c(-c5ccccc5)cccc4-c4ccccc4)n3c2cc1C.Fc1c[c-]c(-c2ccccn2)c(F)n1.[Ir]
• InChI: InChI=1S/C35H25N2.C10H5F2N2.Ir/c1-23-20-31-29-16-9-10-17-30(29)35-36-22-33(37(35)32(31)21-24(23)2)34-27(25-12-5-3-6-13-25)18-11-19-28(34)26-14-7-4-8-15-26;11-9-5-4-7(10(12)14-9)8-3-1-2-6-13-8;/h3-16,18-22H,1-2H3;1-3,5-6H;/q2*-1
• InChIKey: LRUFZZIIHCRFCQ-UHFFFAOYSA-N
• XLogP: 11.28
• TPSA: 43.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.98
LogP ≤ 5	11.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', '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 2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;3-(2,6-diphenylphenyl)-6,7-dimethyl-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium?

The IUPAC name of 2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;3-(2,6-diphenylphenyl)-6,7-dimethyl-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium (CID 58162931) is 2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;3-(2,6-diphenylphenyl)-6,7-dimethyl-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium.

What is the SMILES notation for 2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;3-(2,6-diphenylphenyl)-6,7-dimethyl-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium?

The canonical SMILES for 2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;3-(2,6-diphenylphenyl)-6,7-dimethyl-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium is Cc1cc2c3ccc[c-]c3c3ncc(-c4c(-c5ccccc5)cccc4-c4ccccc4)n3c2cc1C.Fc1c[c-]c(-c2ccccn2)c(F)n1.[Ir].

What is the InChIKey of 2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;3-(2,6-diphenylphenyl)-6,7-dimethyl-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium?

The InChIKey is LRUFZZIIHCRFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25N2.C10H5F2N2.Ir/c1-23-20-31-29-16-9-10-17-30(29)35-36-22-33(37(35)32(31)21-24(23)2)34-27(25-12-5-3-6-13-25)18-11-19-28(34)26-14-7-4-8-15-26;11-9-5-4-7(10(12)14-9)8-3-1-2-6-13-8;/h3-16,18-22H,1-2H3;1-3,5-6H;/q2*-1;.

What are the key properties of 2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;3-(2,6-diphenylphenyl)-6,7-dimethyl-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium?

2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;3-(2,6-diphenylphenyl)-6,7-dimethyl-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium has a molecular weight of 856.98 g/mol, XLogP of 11.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;3-(2,6-diphenylphenyl)-6,7-dimethyl-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium is sourced from PubChem (CID 58162931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).