iridium;2-phenylpyridine;8-(6,7,8,9-tetrahydro-[1]benzothiolo[3,2-c]pyridin-3-yl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide

C34H25IrN3OS-2 — CID 168828653

About iridium;2-phenylpyridine;8-(6,7,8,9-tetrahydro-[1]benzothiolo[3,2-c]pyridin-3-yl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide

iridium;2-phenylpyridine;8-(6,7,8,9-tetrahydro-[1]benzothiolo[3,2-c]pyridin-3-yl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide (PubChem CID 168828653) has the molecular formula C34H25IrN3OS-2 and a molecular weight of 718.90 g/mol. Its IUPAC name is iridium;2-phenylpyridine;8-(6,7,8,9-tetrahydro-[1]benzothiolo[3,2-c]pyridin-3-yl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide.

Molecular Properties

• Compound Name: iridium;2-phenylpyridine;8-(6,7,8,9-tetrahydro-[1]benzothiolo[3,2-c]pyridin-3-yl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
• PubChem CID: 168828653
• Molecular Formula: C34H25IrN3OS-2
• Molecular Weight: 718.90 g/mol
• Exact Mass: 719.15
• IUPAC Name: iridium;2-phenylpyridine;8-(6,7,8,9-tetrahydro-[1]benzothiolo[3,2-c]pyridin-3-yl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
• SMILES: [2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc4sc5c(c4cn3)CCCC5)[c-]ccc12.[Ir].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C23H17N2OS.C11H8N.Ir/c1-13-9-10-16-15-6-4-7-17(22(15)26-23(16)25-13)19-11-21-18(12-24-19)14-5-2-3-8-20(14)27-21;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4,6,9-12H,2-3,5,8H2,1H3;1-6,8-9H;/q2*-1;/i1D3
• InChIKey: ORFKVWLSALCJNJ-GXXYEPOPSA-N
• XLogP: 8.79
• TPSA: 51.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.90
LogP ≤ 5	8.79
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-(6,7,8,9-tetrahydro-[1]benzothiolo[3,2-c]pyridin-3-yl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

The IUPAC name of iridium;2-phenylpyridine;8-(6,7,8,9-tetrahydro-[1]benzothiolo[3,2-c]pyridin-3-yl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide (CID 168828653) is iridium;2-phenylpyridine;8-(6,7,8,9-tetrahydro-[1]benzothiolo[3,2-c]pyridin-3-yl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide.

What is the SMILES notation for iridium;2-phenylpyridine;8-(6,7,8,9-tetrahydro-[1]benzothiolo[3,2-c]pyridin-3-yl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

The canonical SMILES for iridium;2-phenylpyridine;8-(6,7,8,9-tetrahydro-[1]benzothiolo[3,2-c]pyridin-3-yl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide is [2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc4sc5c(c4cn3)CCCC5)[c-]ccc12.[Ir].[c-]1ccccc1-c1ccccn1.

What is the InChIKey of iridium;2-phenylpyridine;8-(6,7,8,9-tetrahydro-[1]benzothiolo[3,2-c]pyridin-3-yl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

The InChIKey is ORFKVWLSALCJNJ-GXXYEPOPSA-N. The full InChI is InChI=1S/C23H17N2OS.C11H8N.Ir/c1-13-9-10-16-15-6-4-7-17(22(15)26-23(16)25-13)19-11-21-18(12-24-19)14-5-2-3-8-20(14)27-21;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4,6,9-12H,2-3,5,8H2,1H3;1-6,8-9H;/q2*-1;/i1D3;;.

What are the key properties of iridium;2-phenylpyridine;8-(6,7,8,9-tetrahydro-[1]benzothiolo[3,2-c]pyridin-3-yl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

iridium;2-phenylpyridine;8-(6,7,8,9-tetrahydro-[1]benzothiolo[3,2-c]pyridin-3-yl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide has a molecular weight of 718.90 g/mol, XLogP of 8.79, 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-(6,7,8,9-tetrahydro-[1]benzothiolo[3,2-c]pyridin-3-yl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide is sourced from PubChem (CID 168828653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).