8-[3-(1,1-dideuterio-2,2-dimethylpropyl)thieno[2,3-b]pyridin-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine

About 8-[3-(1,1-dideuterio-2,2-dimethylpropyl)thieno[2,3-b]pyridin-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine

8-[3-(1,1-dideuterio-2,2-dimethylpropyl)thieno[2,3-b]pyridin-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine (PubChem CID 168828852) has the molecular formula C36H31IrN3OS-2 and a molecular weight of 747.96 g/mol. Its IUPAC name is 8-[3-(1,1-dideuterio-2,2-dimethylpropyl)thieno[2,3-b]pyridin-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine.

Molecular Properties

Compound Name	8-[3-(1,1-dideuterio-2,2-dimethylpropyl)thieno[2,3-b]pyridin-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine
PubChem CID	168828852
Molecular Formula	C36H31IrN3OS-2
Molecular Weight	747.96 g/mol
Exact Mass	748.20
IUPAC Name	8-[3-(1,1-dideuterio-2,2-dimethylpropyl)thieno[2,3-b]pyridin-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine
SMILES	Cc1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])(c1csc2nc(-c3[c-]ccc4c3oc3nc(C)ccc34)ccc12)C(C)(C)C.[Ir]
InChI	InChI=1S/C24H21N2OS.C12H10N.Ir/c1-14-8-9-18-17-6-5-7-19(21(17)27-22(18)25-14)20-11-10-16-15(12-24(2,3)4)13-28-23(16)26-20;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h5-6,8-11,13H,12H2,1-4H3;2-5,7-9H,1H3;/q2*-1;/i12D2;;
InChIKey	AQYZZKFAIDPTEA-ZGJYSPQCSA-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-[3-(1,1-dideuterio-2,2-dimethylpropyl)thieno[2,3-b]pyridin-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine?

The IUPAC name of 8-[3-(1,1-dideuterio-2,2-dimethylpropyl)thieno[2,3-b]pyridin-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine (CID 168828852) is 8-[3-(1,1-dideuterio-2,2-dimethylpropyl)thieno[2,3-b]pyridin-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine.

What is the SMILES notation for 8-[3-(1,1-dideuterio-2,2-dimethylpropyl)thieno[2,3-b]pyridin-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine?

The canonical SMILES for 8-[3-(1,1-dideuterio-2,2-dimethylpropyl)thieno[2,3-b]pyridin-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine is Cc1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])(c1csc2nc(-c3[c-]ccc4c3oc3nc(C)ccc34)ccc12)C(C)(C)C.[Ir].

What is the InChIKey of 8-[3-(1,1-dideuterio-2,2-dimethylpropyl)thieno[2,3-b]pyridin-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine?

The InChIKey is AQYZZKFAIDPTEA-ZGJYSPQCSA-N. The full InChI is InChI=1S/C24H21N2OS.C12H10N.Ir/c1-14-8-9-18-17-6-5-7-19(21(17)27-22(18)25-14)20-11-10-16-15(12-24(2,3)4)13-28-23(16)26-20;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h5-6,8-11,13H,12H2,1-4H3;2-5,7-9H,1H3;/q2*-1;/i12D2;;.

What are the key properties of 8-[3-(1,1-dideuterio-2,2-dimethylpropyl)thieno[2,3-b]pyridin-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine?

8-[3-(1,1-dideuterio-2,2-dimethylpropyl)thieno[2,3-b]pyridin-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-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-[3-(1,1-dideuterio-2,2-dimethylpropyl)thieno[2,3-b]pyridin-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine is sourced from PubChem (CID 168828852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).