6-(3H-dibenzothiophen-3-id-4-yl)-5-phenylimidazo[4,5-c]pyridazine;iridium;2-phenylpyridine

C34H21IrN5S-2 — CID 164826092

About 6-(3H-dibenzothiophen-3-id-4-yl)-5-phenylimidazo[4,5-c]pyridazine;iridium;2-phenylpyridine

6-(3H-dibenzothiophen-3-id-4-yl)-5-phenylimidazo[4,5-c]pyridazine;iridium;2-phenylpyridine (PubChem CID 164826092) has the molecular formula C34H21IrN5S-2 and a molecular weight of 723.86 g/mol. Its IUPAC name is 6-(3H-dibenzothiophen-3-id-4-yl)-5-phenylimidazo[4,5-c]pyridazine;iridium;2-phenylpyridine.

Molecular Properties

• Compound Name: 6-(3H-dibenzothiophen-3-id-4-yl)-5-phenylimidazo[4,5-c]pyridazine;iridium;2-phenylpyridine
• PubChem CID: 164826092
• Molecular Formula: C34H21IrN5S-2
• Molecular Weight: 723.86 g/mol
• Exact Mass: 724.12
• IUPAC Name: 6-(3H-dibenzothiophen-3-id-4-yl)-5-phenylimidazo[4,5-c]pyridazine;iridium;2-phenylpyridine
• SMILES: [Ir].[c-]1ccc2c(sc3ccccc32)c1-c1nc2nnccc2n1-c1ccccc1.[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C23H13N4S.C11H8N.Ir/c1-2-7-15(8-3-1)27-19-13-14-24-26-22(19)25-23(27)18-11-6-10-17-16-9-4-5-12-20(16)28-21(17)18;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-10,12-14H;1-6,8-9H;/q2*-1
• InChIKey: MNHXMRNVOZITIB-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 56.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.86
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(3H-dibenzothiophen-3-id-4-yl)-5-phenylimidazo[4,5-c]pyridazine;iridium;2-phenylpyridine?

The IUPAC name of 6-(3H-dibenzothiophen-3-id-4-yl)-5-phenylimidazo[4,5-c]pyridazine;iridium;2-phenylpyridine (CID 164826092) is 6-(3H-dibenzothiophen-3-id-4-yl)-5-phenylimidazo[4,5-c]pyridazine;iridium;2-phenylpyridine.

What is the SMILES notation for 6-(3H-dibenzothiophen-3-id-4-yl)-5-phenylimidazo[4,5-c]pyridazine;iridium;2-phenylpyridine?

The canonical SMILES for 6-(3H-dibenzothiophen-3-id-4-yl)-5-phenylimidazo[4,5-c]pyridazine;iridium;2-phenylpyridine is [Ir].[c-]1ccc2c(sc3ccccc32)c1-c1nc2nnccc2n1-c1ccccc1.[c-]1ccccc1-c1ccccn1.

What is the InChIKey of 6-(3H-dibenzothiophen-3-id-4-yl)-5-phenylimidazo[4,5-c]pyridazine;iridium;2-phenylpyridine?

The InChIKey is MNHXMRNVOZITIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13N4S.C11H8N.Ir/c1-2-7-15(8-3-1)27-19-13-14-24-26-22(19)25-23(27)18-11-6-10-17-16-9-4-5-12-20(16)28-21(17)18;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-10,12-14H;1-6,8-9H;/q2*-1;.

What are the key properties of 6-(3H-dibenzothiophen-3-id-4-yl)-5-phenylimidazo[4,5-c]pyridazine;iridium;2-phenylpyridine?

6-(3H-dibenzothiophen-3-id-4-yl)-5-phenylimidazo[4,5-c]pyridazine;iridium;2-phenylpyridine has a molecular weight of 723.86 g/mol, XLogP of 8.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3H-dibenzothiophen-3-id-4-yl)-5-phenylimidazo[4,5-c]pyridazine;iridium;2-phenylpyridine is sourced from PubChem (CID 164826092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).