3,5-bis(3-dibenzofuran-4-ylphenyl)pyridine;3,5-bis(3-dibenzothiophen-4-ylphenyl)pyridine;4,7-diphenyl-1,10-phenanthroline;iridium;2-phenylpyridine

C117H74IrN5O2S2- — CID 158598617

About 3,5-bis(3-dibenzofuran-4-ylphenyl)pyridine;3,5-bis(3-dibenzothiophen-4-ylphenyl)pyridine;4,7-diphenyl-1,10-phenanthroline;iridium;2-phenylpyridine

3,5-bis(3-dibenzofuran-4-ylphenyl)pyridine;3,5-bis(3-dibenzothiophen-4-ylphenyl)pyridine;4,7-diphenyl-1,10-phenanthroline;iridium;2-phenylpyridine (PubChem CID 158598617) has the molecular formula C117H74IrN5O2S2- and a molecular weight of 1838.26 g/mol. Its IUPAC name is 3,5-bis(3-dibenzofuran-4-ylphenyl)pyridine;3,5-bis(3-dibenzothiophen-4-ylphenyl)pyridine;4,7-diphenyl-1,10-phenanthroline;iridium;2-phenylpyridine.

Molecular Properties

• Compound Name: 3,5-bis(3-dibenzofuran-4-ylphenyl)pyridine;3,5-bis(3-dibenzothiophen-4-ylphenyl)pyridine;4,7-diphenyl-1,10-phenanthroline;iridium;2-phenylpyridine
• PubChem CID: 158598617
• Molecular Formula: C117H74IrN5O2S2-
• Molecular Weight: 1838.26 g/mol
• Exact Mass: 1837.49
• IUPAC Name: 3,5-bis(3-dibenzofuran-4-ylphenyl)pyridine;3,5-bis(3-dibenzothiophen-4-ylphenyl)pyridine;4,7-diphenyl-1,10-phenanthroline;iridium;2-phenylpyridine
• SMILES: [Ir].[c-]1ccccc1-c1ccccn1.c1cc(-c2cncc(-c3cccc(-c4cccc5c4oc4ccccc45)c3)c2)cc(-c2cccc3c2oc2ccccc23)c1.c1cc(-c2cncc(-c3cccc(-c4cccc5c4sc4ccccc45)c3)c2)cc(-c2cccc3c2sc2ccccc23)c1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1
• InChI: InChI=1S/C41H25NO2.C41H25NS2.C24H16N2.C11H8N.Ir/c2*1-3-19-38-34(13-1)36-17-7-15-32(40(36)43-38)28-11-5-9-26(21-28)30-23-31(25-42-24-30)27-10-6-12-29(22-27)33-16-8-18-37-35-14-2-4-20-39(35)44-41(33)37;1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2*1-25H;1-16H;1-6,8-9H;/q;;;-1
• InChIKey: HAPREIAYVOAMBD-UHFFFAOYSA-N
• XLogP: 32.70
• TPSA: 90.73 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1838.26
LogP ≤ 5	32.70
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 3,5-bis(3-dibenzofuran-4-ylphenyl)pyridine;3,5-bis(3-dibenzothiophen-4-ylphenyl)pyridine;4,7-diphenyl-1,10-phenanthroline;iridium;2-phenylpyridine?

The IUPAC name of 3,5-bis(3-dibenzofuran-4-ylphenyl)pyridine;3,5-bis(3-dibenzothiophen-4-ylphenyl)pyridine;4,7-diphenyl-1,10-phenanthroline;iridium;2-phenylpyridine (CID 158598617) is 3,5-bis(3-dibenzofuran-4-ylphenyl)pyridine;3,5-bis(3-dibenzothiophen-4-ylphenyl)pyridine;4,7-diphenyl-1,10-phenanthroline;iridium;2-phenylpyridine.

What is the SMILES notation for 3,5-bis(3-dibenzofuran-4-ylphenyl)pyridine;3,5-bis(3-dibenzothiophen-4-ylphenyl)pyridine;4,7-diphenyl-1,10-phenanthroline;iridium;2-phenylpyridine?

The canonical SMILES for 3,5-bis(3-dibenzofuran-4-ylphenyl)pyridine;3,5-bis(3-dibenzothiophen-4-ylphenyl)pyridine;4,7-diphenyl-1,10-phenanthroline;iridium;2-phenylpyridine is [Ir].[c-]1ccccc1-c1ccccn1.c1cc(-c2cncc(-c3cccc(-c4cccc5c4oc4ccccc45)c3)c2)cc(-c2cccc3c2oc2ccccc23)c1.c1cc(-c2cncc(-c3cccc(-c4cccc5c4sc4ccccc45)c3)c2)cc(-c2cccc3c2sc2ccccc23)c1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.

What is the InChIKey of 3,5-bis(3-dibenzofuran-4-ylphenyl)pyridine;3,5-bis(3-dibenzothiophen-4-ylphenyl)pyridine;4,7-diphenyl-1,10-phenanthroline;iridium;2-phenylpyridine?

The InChIKey is HAPREIAYVOAMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25NO2.C41H25NS2.C24H16N2.C11H8N.Ir/c2*1-3-19-38-34(13-1)36-17-7-15-32(40(36)43-38)28-11-5-9-26(21-28)30-23-31(25-42-24-30)27-10-6-12-29(22-27)33-16-8-18-37-35-14-2-4-20-39(35)44-41(33)37;1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2*1-25H;1-16H;1-6,8-9H;/q;;;-1;.

What are the key properties of 3,5-bis(3-dibenzofuran-4-ylphenyl)pyridine;3,5-bis(3-dibenzothiophen-4-ylphenyl)pyridine;4,7-diphenyl-1,10-phenanthroline;iridium;2-phenylpyridine?

3,5-bis(3-dibenzofuran-4-ylphenyl)pyridine;3,5-bis(3-dibenzothiophen-4-ylphenyl)pyridine;4,7-diphenyl-1,10-phenanthroline;iridium;2-phenylpyridine has a molecular weight of 1838.26 g/mol, XLogP of 32.70, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-bis(3-dibenzofuran-4-ylphenyl)pyridine;3,5-bis(3-dibenzothiophen-4-ylphenyl)pyridine;4,7-diphenyl-1,10-phenanthroline;iridium;2-phenylpyridine is sourced from PubChem (CID 158598617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).