2-(2H-dibenzothiophen-2-id-3-yl)-4-methylpyridine;iridium;1-methanidyl-2-methyl-6-phenylpyridin-1-ium;2-methyl-6-phenylpyridine

C43H34IrN3S-3 — CID 170925050

About 2-(2H-dibenzothiophen-2-id-3-yl)-4-methylpyridine;iridium;1-methanidyl-2-methyl-6-phenylpyridin-1-ium;2-methyl-6-phenylpyridine

2-(2H-dibenzothiophen-2-id-3-yl)-4-methylpyridine;iridium;1-methanidyl-2-methyl-6-phenylpyridin-1-ium;2-methyl-6-phenylpyridine (PubChem CID 170925050) has the molecular formula C43H34IrN3S-3 and a molecular weight of 817.05 g/mol. Its IUPAC name is 2-(2H-dibenzothiophen-2-id-3-yl)-4-methylpyridine;iridium;1-methanidyl-2-methyl-6-phenylpyridin-1-ium;2-methyl-6-phenylpyridine.

Molecular Properties

• Compound Name: 2-(2H-dibenzothiophen-2-id-3-yl)-4-methylpyridine;iridium;1-methanidyl-2-methyl-6-phenylpyridin-1-ium;2-methyl-6-phenylpyridine
• PubChem CID: 170925050
• Molecular Formula: C43H34IrN3S-3
• Molecular Weight: 817.05 g/mol
• Exact Mass: 817.21
• IUPAC Name: 2-(2H-dibenzothiophen-2-id-3-yl)-4-methylpyridine;iridium;1-methanidyl-2-methyl-6-phenylpyridin-1-ium;2-methyl-6-phenylpyridine
• SMILES: Cc1cccc(-c2[c-]cccc2)n1.Cc1ccnc(-c2[c-]cc3c(c2)sc2ccccc23)c1.[CH2-][n+]1c(C)cccc1-c1[c-]cccc1.[Ir]
• InChI: InChI=1S/C18H12NS.C13H12N.C12H10N.Ir/c1-12-8-9-19-16(10-12)13-6-7-15-14-4-2-3-5-17(14)20-18(15)11-13;1-11-7-6-10-13(14(11)2)12-8-4-3-5-9-12;1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;/h2-5,7-11H,1H3;3-8,10H,2H2,1H3;2-7,9H,1H3;/q3*-1
• InChIKey: NXBATEWENZCYET-UHFFFAOYSA-N
• XLogP: 10.47
• TPSA: 29.66 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.05
LogP ≤ 5	10.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2H-dibenzothiophen-2-id-3-yl)-4-methylpyridine;iridium;1-methanidyl-2-methyl-6-phenylpyridin-1-ium;2-methyl-6-phenylpyridine?

The IUPAC name of 2-(2H-dibenzothiophen-2-id-3-yl)-4-methylpyridine;iridium;1-methanidyl-2-methyl-6-phenylpyridin-1-ium;2-methyl-6-phenylpyridine (CID 170925050) is 2-(2H-dibenzothiophen-2-id-3-yl)-4-methylpyridine;iridium;1-methanidyl-2-methyl-6-phenylpyridin-1-ium;2-methyl-6-phenylpyridine.

What is the SMILES notation for 2-(2H-dibenzothiophen-2-id-3-yl)-4-methylpyridine;iridium;1-methanidyl-2-methyl-6-phenylpyridin-1-ium;2-methyl-6-phenylpyridine?

The canonical SMILES for 2-(2H-dibenzothiophen-2-id-3-yl)-4-methylpyridine;iridium;1-methanidyl-2-methyl-6-phenylpyridin-1-ium;2-methyl-6-phenylpyridine is Cc1cccc(-c2[c-]cccc2)n1.Cc1ccnc(-c2[c-]cc3c(c2)sc2ccccc23)c1.[CH2-][n+]1c(C)cccc1-c1[c-]cccc1.[Ir].

What is the InChIKey of 2-(2H-dibenzothiophen-2-id-3-yl)-4-methylpyridine;iridium;1-methanidyl-2-methyl-6-phenylpyridin-1-ium;2-methyl-6-phenylpyridine?

The InChIKey is NXBATEWENZCYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12NS.C13H12N.C12H10N.Ir/c1-12-8-9-19-16(10-12)13-6-7-15-14-4-2-3-5-17(14)20-18(15)11-13;1-11-7-6-10-13(14(11)2)12-8-4-3-5-9-12;1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;/h2-5,7-11H,1H3;3-8,10H,2H2,1H3;2-7,9H,1H3;/q3*-1;.

What are the key properties of 2-(2H-dibenzothiophen-2-id-3-yl)-4-methylpyridine;iridium;1-methanidyl-2-methyl-6-phenylpyridin-1-ium;2-methyl-6-phenylpyridine?

2-(2H-dibenzothiophen-2-id-3-yl)-4-methylpyridine;iridium;1-methanidyl-2-methyl-6-phenylpyridin-1-ium;2-methyl-6-phenylpyridine has a molecular weight of 817.05 g/mol, XLogP of 10.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2H-dibenzothiophen-2-id-3-yl)-4-methylpyridine;iridium;1-methanidyl-2-methyl-6-phenylpyridin-1-ium;2-methyl-6-phenylpyridine is sourced from PubChem (CID 170925050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).