3,7-di(phenyl)imidazo[4,5-b]pyridine;bis(iridium);bis(2-phenyl-1,3-benzoxazole)

C44H27Ir2N5O2-4 — CID 59346190

About 3,7-di(phenyl)imidazo[4,5-b]pyridine;bis(iridium);bis(2-phenyl-1,3-benzoxazole)

3,7-di(phenyl)imidazo[4,5-b]pyridine;bis(iridium);bis(2-phenyl-1,3-benzoxazole) (PubChem CID 59346190) has the molecular formula C44H27Ir2N5O2-4 and a molecular weight of 1042.17 g/mol. Its IUPAC name is 3,7-di(phenyl)imidazo[4,5-b]pyridine;bis(iridium);bis(2-phenyl-1,3-benzoxazole).

Molecular Properties

• Compound Name: 3,7-di(phenyl)imidazo[4,5-b]pyridine;bis(iridium);bis(2-phenyl-1,3-benzoxazole)
• PubChem CID: 59346190
• Molecular Formula: C44H27Ir2N5O2-4
• Molecular Weight: 1042.17 g/mol
• Exact Mass: 1043.14
• IUPAC Name: 3,7-di(phenyl)imidazo[4,5-b]pyridine;bis(iridium);bis(2-phenyl-1,3-benzoxazole)
• SMILES: [Ir].[Ir].[c-]1ccccc1-c1ccnc2c1ncn2-c1[c-]cccc1.[c-]1ccccc1-c1nc2ccccc2o1.[c-]1ccccc1-c1nc2ccccc2o1
• InChI: InChI=1S/C18H11N3.2C13H8NO.2Ir/c1-3-7-14(8-4-1)16-11-12-19-18-17(16)20-13-21(18)15-9-5-2-6-10-15;2*1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;;/h1-7,9,11-13H;2*1-6,8-9H;;/q-2;2*-1
• InChIKey: PUMFBTMMSJLZMO-UHFFFAOYSA-N
• XLogP: 10.27
• TPSA: 82.77 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1042.17
LogP ≤ 5	10.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,7-di(phenyl)imidazo[4,5-b]pyridine;bis(iridium);bis(2-phenyl-1,3-benzoxazole)?

The IUPAC name of 3,7-di(phenyl)imidazo[4,5-b]pyridine;bis(iridium);bis(2-phenyl-1,3-benzoxazole) (CID 59346190) is 3,7-di(phenyl)imidazo[4,5-b]pyridine;bis(iridium);bis(2-phenyl-1,3-benzoxazole).

What is the SMILES notation for 3,7-di(phenyl)imidazo[4,5-b]pyridine;bis(iridium);bis(2-phenyl-1,3-benzoxazole)?

The canonical SMILES for 3,7-di(phenyl)imidazo[4,5-b]pyridine;bis(iridium);bis(2-phenyl-1,3-benzoxazole) is [Ir].[Ir].[c-]1ccccc1-c1ccnc2c1ncn2-c1[c-]cccc1.[c-]1ccccc1-c1nc2ccccc2o1.[c-]1ccccc1-c1nc2ccccc2o1.

What is the InChIKey of 3,7-di(phenyl)imidazo[4,5-b]pyridine;bis(iridium);bis(2-phenyl-1,3-benzoxazole)?

The InChIKey is PUMFBTMMSJLZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3.2C13H8NO.2Ir/c1-3-7-14(8-4-1)16-11-12-19-18-17(16)20-13-21(18)15-9-5-2-6-10-15;2*1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;;/h1-7,9,11-13H;2*1-6,8-9H;;/q-2;2*-1;;.

What are the key properties of 3,7-di(phenyl)imidazo[4,5-b]pyridine;bis(iridium);bis(2-phenyl-1,3-benzoxazole)?

3,7-di(phenyl)imidazo[4,5-b]pyridine;bis(iridium);bis(2-phenyl-1,3-benzoxazole) has a molecular weight of 1042.17 g/mol, XLogP of 10.27, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,7-di(phenyl)imidazo[4,5-b]pyridine;bis(iridium);bis(2-phenyl-1,3-benzoxazole) is sourced from PubChem (CID 59346190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).