iridium;2-phenylpyridine;8-(5,5,8,8-tetramethyl-6,7-dihydro-[1]benzothiolo[2,3-b]pyridin-2-yl)-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine

C38H34IrN3OS- — CID 168828851

About iridium;2-phenylpyridine;8-(5,5,8,8-tetramethyl-6,7-dihydro-[1]benzothiolo[2,3-b]pyridin-2-yl)-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine

iridium;2-phenylpyridine;8-(5,5,8,8-tetramethyl-6,7-dihydro-[1]benzothiolo[2,3-b]pyridin-2-yl)-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 168828851) has the molecular formula C38H34IrN3OS- and a molecular weight of 776.01 g/mol. Its IUPAC name is iridium;2-phenylpyridine;8-(5,5,8,8-tetramethyl-6,7-dihydro-[1]benzothiolo[2,3-b]pyridin-2-yl)-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: iridium;2-phenylpyridine;8-(5,5,8,8-tetramethyl-6,7-dihydro-[1]benzothiolo[2,3-b]pyridin-2-yl)-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 168828851
• Molecular Formula: C38H34IrN3OS-
• Molecular Weight: 776.01 g/mol
• Exact Mass: 776.22
• IUPAC Name: iridium;2-phenylpyridine;8-(5,5,8,8-tetramethyl-6,7-dihydro-[1]benzothiolo[2,3-b]pyridin-2-yl)-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
• SMILES: [2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3ccc4c5c(sc4n3)C(C)(C)CCC5(C)C)cccc12.[Ir].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C27H26N2OS.C11H8N.Ir/c1-15-9-10-17-16-7-6-8-18(22(16)30-24(17)28-15)20-12-11-19-21-23(31-25(19)29-20)27(4,5)14-13-26(21,2)3;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h6-12H,13-14H2,1-5H3;1-6,8-9H;/q;-1;/i1D3
• InChIKey: TUZYCWYUUCZQRM-GXXYEPOPSA-N
• XLogP: 10.46
• TPSA: 51.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.01
LogP ≤ 5	10.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iridium;2-phenylpyridine;8-(5,5,8,8-tetramethyl-6,7-dihydro-[1]benzothiolo[2,3-b]pyridin-2-yl)-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of iridium;2-phenylpyridine;8-(5,5,8,8-tetramethyl-6,7-dihydro-[1]benzothiolo[2,3-b]pyridin-2-yl)-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine (CID 168828851) is iridium;2-phenylpyridine;8-(5,5,8,8-tetramethyl-6,7-dihydro-[1]benzothiolo[2,3-b]pyridin-2-yl)-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine.

What is the SMILES notation for iridium;2-phenylpyridine;8-(5,5,8,8-tetramethyl-6,7-dihydro-[1]benzothiolo[2,3-b]pyridin-2-yl)-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for iridium;2-phenylpyridine;8-(5,5,8,8-tetramethyl-6,7-dihydro-[1]benzothiolo[2,3-b]pyridin-2-yl)-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine is [2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3ccc4c5c(sc4n3)C(C)(C)CCC5(C)C)cccc12.[Ir].[c-]1ccccc1-c1ccccn1.

What is the InChIKey of iridium;2-phenylpyridine;8-(5,5,8,8-tetramethyl-6,7-dihydro-[1]benzothiolo[2,3-b]pyridin-2-yl)-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine?

The InChIKey is TUZYCWYUUCZQRM-GXXYEPOPSA-N. The full InChI is InChI=1S/C27H26N2OS.C11H8N.Ir/c1-15-9-10-17-16-7-6-8-18(22(16)30-24(17)28-15)20-12-11-19-21-23(31-25(19)29-20)27(4,5)14-13-26(21,2)3;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h6-12H,13-14H2,1-5H3;1-6,8-9H;/q;-1;/i1D3;;.

What are the key properties of iridium;2-phenylpyridine;8-(5,5,8,8-tetramethyl-6,7-dihydro-[1]benzothiolo[2,3-b]pyridin-2-yl)-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine?

iridium;2-phenylpyridine;8-(5,5,8,8-tetramethyl-6,7-dihydro-[1]benzothiolo[2,3-b]pyridin-2-yl)-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine has a molecular weight of 776.01 g/mol, XLogP of 10.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;2-phenylpyridine;8-(5,5,8,8-tetramethyl-6,7-dihydro-[1]benzothiolo[2,3-b]pyridin-2-yl)-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 168828851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).