4,5-dimethyl-2-(6,7,8,9-tetrahydro-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;5-methyl-2-phenylpyridine

C31H28IrN2S-2 — CID 170518801

About 4,5-dimethyl-2-(6,7,8,9-tetrahydro-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;5-methyl-2-phenylpyridine

4,5-dimethyl-2-(6,7,8,9-tetrahydro-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;5-methyl-2-phenylpyridine (PubChem CID 170518801) has the molecular formula C31H28IrN2S-2 and a molecular weight of 652.86 g/mol. Its IUPAC name is 4,5-dimethyl-2-(6,7,8,9-tetrahydro-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;5-methyl-2-phenylpyridine.

Molecular Properties

• Compound Name: 4,5-dimethyl-2-(6,7,8,9-tetrahydro-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;5-methyl-2-phenylpyridine
• PubChem CID: 170518801
• Molecular Formula: C31H28IrN2S-2
• Molecular Weight: 652.86 g/mol
• Exact Mass: 653.16
• IUPAC Name: 4,5-dimethyl-2-(6,7,8,9-tetrahydro-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;5-methyl-2-phenylpyridine
• SMILES: Cc1ccc(-c2[c-]cccc2)nc1.Cc1cnc(-c2[c-]ccc3c4c(sc23)CCCC4)cc1C.[Ir]
• InChI: InChI=1S/C19H18NS.C12H10N.Ir/c1-12-10-17(20-11-13(12)2)16-8-5-7-15-14-6-3-4-9-18(14)21-19(15)16;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h5,7,10-11H,3-4,6,9H2,1-2H3;2-5,7-9H,1H3;/q2*-1
• InChIKey: WFSBLRUUPWELDF-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.86
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-(6,7,8,9-tetrahydro-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;5-methyl-2-phenylpyridine?

The IUPAC name of 4,5-dimethyl-2-(6,7,8,9-tetrahydro-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;5-methyl-2-phenylpyridine (CID 170518801) is 4,5-dimethyl-2-(6,7,8,9-tetrahydro-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;5-methyl-2-phenylpyridine.

What is the SMILES notation for 4,5-dimethyl-2-(6,7,8,9-tetrahydro-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;5-methyl-2-phenylpyridine?

The canonical SMILES for 4,5-dimethyl-2-(6,7,8,9-tetrahydro-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;5-methyl-2-phenylpyridine is Cc1ccc(-c2[c-]cccc2)nc1.Cc1cnc(-c2[c-]ccc3c4c(sc23)CCCC4)cc1C.[Ir].

What is the InChIKey of 4,5-dimethyl-2-(6,7,8,9-tetrahydro-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;5-methyl-2-phenylpyridine?

The InChIKey is WFSBLRUUPWELDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18NS.C12H10N.Ir/c1-12-10-17(20-11-13(12)2)16-8-5-7-15-14-6-3-4-9-18(14)21-19(15)16;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h5,7,10-11H,3-4,6,9H2,1-2H3;2-5,7-9H,1H3;/q2*-1;.

What are the key properties of 4,5-dimethyl-2-(6,7,8,9-tetrahydro-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;5-methyl-2-phenylpyridine?

4,5-dimethyl-2-(6,7,8,9-tetrahydro-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;5-methyl-2-phenylpyridine has a molecular weight of 652.86 g/mol, XLogP of 8.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-dimethyl-2-(6,7,8,9-tetrahydro-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;5-methyl-2-phenylpyridine is sourced from PubChem (CID 170518801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).