4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2-methyl-8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)pyridine;iridium;2-phenylpyridine

C36H30IrN2OS-2 — CID 168829804

About 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2-methyl-8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)pyridine;iridium;2-phenylpyridine

4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2-methyl-8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)pyridine;iridium;2-phenylpyridine (PubChem CID 168829804) has the molecular formula C36H30IrN2OS-2 and a molecular weight of 732.95 g/mol. Its IUPAC name is 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2-methyl-8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)pyridine;iridium;2-phenylpyridine.

Molecular Properties

• Compound Name: 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2-methyl-8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)pyridine;iridium;2-phenylpyridine
• PubChem CID: 168829804
• Molecular Formula: C36H30IrN2OS-2
• Molecular Weight: 732.95 g/mol
• Exact Mass: 733.18
• IUPAC Name: 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2-methyl-8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)pyridine;iridium;2-phenylpyridine
• SMILES: [2H]C([2H])(c1ccnc(-c2[c-]ccc3c2oc2c3ccc3cc(C)sc32)c1)C(C)(C)C.[Ir].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C25H22NOS.C11H8N.Ir/c1-15-12-17-8-9-19-18-6-5-7-20(22(18)27-23(19)24(17)28-15)21-13-16(10-11-26-21)14-25(2,3)4;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-6,8-13H,14H2,1-4H3;1-6,8-9H;/q2*-1;/i14D2
• InChIKey: QEQHTPBEMXDPCR-YYXRFDLRSA-N
• XLogP: 10.11
• TPSA: 38.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.95
LogP ≤ 5	10.11
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 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2-methyl-8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)pyridine;iridium;2-phenylpyridine?

The IUPAC name of 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2-methyl-8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)pyridine;iridium;2-phenylpyridine (CID 168829804) is 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2-methyl-8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)pyridine;iridium;2-phenylpyridine.

What is the SMILES notation for 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2-methyl-8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)pyridine;iridium;2-phenylpyridine?

The canonical SMILES for 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2-methyl-8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)pyridine;iridium;2-phenylpyridine is [2H]C([2H])(c1ccnc(-c2[c-]ccc3c2oc2c3ccc3cc(C)sc32)c1)C(C)(C)C.[Ir].[c-]1ccccc1-c1ccccn1.

What is the InChIKey of 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2-methyl-8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)pyridine;iridium;2-phenylpyridine?

The InChIKey is QEQHTPBEMXDPCR-YYXRFDLRSA-N. The full InChI is InChI=1S/C25H22NOS.C11H8N.Ir/c1-15-12-17-8-9-19-18-6-5-7-20(22(18)27-23(19)24(17)28-15)21-13-16(10-11-26-21)14-25(2,3)4;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-6,8-13H,14H2,1-4H3;1-6,8-9H;/q2*-1;/i14D2;;.

What are the key properties of 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2-methyl-8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)pyridine;iridium;2-phenylpyridine?

4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2-methyl-8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)pyridine;iridium;2-phenylpyridine has a molecular weight of 732.95 g/mol, XLogP of 10.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2-methyl-8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)pyridine;iridium;2-phenylpyridine is sourced from PubChem (CID 168829804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).