2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-5-(1,1-dideuterio-2,2-dimethylpropyl)-4-(2,6-dimethylphenyl)pyridine;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine

C45H40IrN2OS-2 — CID 168829322

About 2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-5-(1,1-dideuterio-2,2-dimethylpropyl)-4-(2,6-dimethylphenyl)pyridine;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine

2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-5-(1,1-dideuterio-2,2-dimethylpropyl)-4-(2,6-dimethylphenyl)pyridine;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine (PubChem CID 168829322) has the molecular formula C45H40IrN2OS-2 and a molecular weight of 851.12 g/mol. Its IUPAC name is 2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-5-(1,1-dideuterio-2,2-dimethylpropyl)-4-(2,6-dimethylphenyl)pyridine;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine.

Molecular Properties

• Compound Name: 2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-5-(1,1-dideuterio-2,2-dimethylpropyl)-4-(2,6-dimethylphenyl)pyridine;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine
• PubChem CID: 168829322
• Molecular Formula: C45H40IrN2OS-2
• Molecular Weight: 851.12 g/mol
• Exact Mass: 851.26
• IUPAC Name: 2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-5-(1,1-dideuterio-2,2-dimethylpropyl)-4-(2,6-dimethylphenyl)pyridine;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine
• SMILES: Cc1c[c-]c(-c2ccc(C)cn2)cc1.[2H]C([2H])(c1cnc(-c2[c-]ccc3c2oc2c4ccsc4ccc32)cc1-c1c(C)cccc1C)C(C)(C)C.[Ir]
• InChI: InChI=1S/C32H28NOS.C13H12N.Ir/c1-19-8-6-9-20(2)29(19)26-16-27(33-18-21(26)17-32(3,4)5)24-11-7-10-22-23-12-13-28-25(14-15-35-28)31(23)34-30(22)24;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h6-10,12-16,18H,17H2,1-5H3;3-6,8-9H,1-2H3;/q2*-1;/i17D2
• InChIKey: FJIGCMAFCMXJOG-MXXAFVANSA-N
• XLogP: 12.70
• TPSA: 38.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.12
LogP ≤ 5	12.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-5-(1,1-dideuterio-2,2-dimethylpropyl)-4-(2,6-dimethylphenyl)pyridine;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine?

The IUPAC name of 2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-5-(1,1-dideuterio-2,2-dimethylpropyl)-4-(2,6-dimethylphenyl)pyridine;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine (CID 168829322) is 2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-5-(1,1-dideuterio-2,2-dimethylpropyl)-4-(2,6-dimethylphenyl)pyridine;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine.

What is the SMILES notation for 2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-5-(1,1-dideuterio-2,2-dimethylpropyl)-4-(2,6-dimethylphenyl)pyridine;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine?

The canonical SMILES for 2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-5-(1,1-dideuterio-2,2-dimethylpropyl)-4-(2,6-dimethylphenyl)pyridine;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine is Cc1c[c-]c(-c2ccc(C)cn2)cc1.[2H]C([2H])(c1cnc(-c2[c-]ccc3c2oc2c4ccsc4ccc32)cc1-c1c(C)cccc1C)C(C)(C)C.[Ir].

What is the InChIKey of 2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-5-(1,1-dideuterio-2,2-dimethylpropyl)-4-(2,6-dimethylphenyl)pyridine;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine?

The InChIKey is FJIGCMAFCMXJOG-MXXAFVANSA-N. The full InChI is InChI=1S/C32H28NOS.C13H12N.Ir/c1-19-8-6-9-20(2)29(19)26-16-27(33-18-21(26)17-32(3,4)5)24-11-7-10-22-23-12-13-28-25(14-15-35-28)31(23)34-30(22)24;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h6-10,12-16,18H,17H2,1-5H3;3-6,8-9H,1-2H3;/q2*-1;/i17D2;;.

What are the key properties of 2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-5-(1,1-dideuterio-2,2-dimethylpropyl)-4-(2,6-dimethylphenyl)pyridine;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine?

2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-5-(1,1-dideuterio-2,2-dimethylpropyl)-4-(2,6-dimethylphenyl)pyridine;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine has a molecular weight of 851.12 g/mol, XLogP of 12.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-5-(1,1-dideuterio-2,2-dimethylpropyl)-4-(2,6-dimethylphenyl)pyridine;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine is sourced from PubChem (CID 168829322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).