8-[2-(1,1-dideuterio-2,2-dimethylpropyl)-3-methylthieno[2,3-b]pyridin-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine

About 8-[2-(1,1-dideuterio-2,2-dimethylpropyl)-3-methylthieno[2,3-b]pyridin-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine

8-[2-(1,1-dideuterio-2,2-dimethylpropyl)-3-methylthieno[2,3-b]pyridin-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine (PubChem CID 168828887) has the molecular formula C36H31IrN3OS-2 and a molecular weight of 747.96 g/mol. Its IUPAC name is 8-[2-(1,1-dideuterio-2,2-dimethylpropyl)-3-methylthieno[2,3-b]pyridin-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine.

Molecular Properties

Compound Name	8-[2-(1,1-dideuterio-2,2-dimethylpropyl)-3-methylthieno[2,3-b]pyridin-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine
PubChem CID	168828887
Molecular Formula	C36H31IrN3OS-2
Molecular Weight	747.96 g/mol
Exact Mass	748.20
IUPAC Name	8-[2-(1,1-dideuterio-2,2-dimethylpropyl)-3-methylthieno[2,3-b]pyridin-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine
SMILES	[2H]C([2H])(c1sc2nc(-c3[c-]ccc4c3oc3nc(C)ccc34)ccc2c1C)C(C)(C)C.[Ir].[c-]1ccccc1-c1ccccn1
InChI	InChI=1S/C25H23N2OS.C11H8N.Ir/c1-14-9-10-18-17-7-6-8-19(22(17)28-23(18)26-14)20-12-11-16-15(2)21(13-25(3,4)5)29-24(16)27-20;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h6-7,9-12H,13H2,1-5H3;1-6,8-9H;/q2*-1;/i13D2;;
InChIKey	DWUWNFCCJFEFPD-DKGKLUEFSA-N
XLogP	9.81
TPSA	51.81 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	3
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.96
LogP ≤ 5	9.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 8-[2-(1,1-dideuterio-2,2-dimethylpropyl)-3-methylthieno[2,3-b]pyridin-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine?

The IUPAC name of 8-[2-(1,1-dideuterio-2,2-dimethylpropyl)-3-methylthieno[2,3-b]pyridin-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine (CID 168828887) is 8-[2-(1,1-dideuterio-2,2-dimethylpropyl)-3-methylthieno[2,3-b]pyridin-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine.

What is the SMILES notation for 8-[2-(1,1-dideuterio-2,2-dimethylpropyl)-3-methylthieno[2,3-b]pyridin-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine?

The canonical SMILES for 8-[2-(1,1-dideuterio-2,2-dimethylpropyl)-3-methylthieno[2,3-b]pyridin-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine is [2H]C([2H])(c1sc2nc(-c3[c-]ccc4c3oc3nc(C)ccc34)ccc2c1C)C(C)(C)C.[Ir].[c-]1ccccc1-c1ccccn1.

What is the InChIKey of 8-[2-(1,1-dideuterio-2,2-dimethylpropyl)-3-methylthieno[2,3-b]pyridin-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine?

The InChIKey is DWUWNFCCJFEFPD-DKGKLUEFSA-N. The full InChI is InChI=1S/C25H23N2OS.C11H8N.Ir/c1-14-9-10-18-17-7-6-8-19(22(17)28-23(18)26-14)20-12-11-16-15(2)21(13-25(3,4)5)29-24(16)27-20;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h6-7,9-12H,13H2,1-5H3;1-6,8-9H;/q2*-1;/i13D2;;.

What are the key properties of 8-[2-(1,1-dideuterio-2,2-dimethylpropyl)-3-methylthieno[2,3-b]pyridin-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine?

8-[2-(1,1-dideuterio-2,2-dimethylpropyl)-3-methylthieno[2,3-b]pyridin-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine has a molecular weight of 747.96 g/mol, XLogP of 9.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-(1,1-dideuterio-2,2-dimethylpropyl)-3-methylthieno[2,3-b]pyridin-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine is sourced from PubChem (CID 168828887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).