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

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

8-[2-(1-deuterio-2,2-dimethylpropyl)thieno[2,3-b]pyridin-6-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine (PubChem CID 168828941) has the molecular formula C35H29IrN3OS-2 and a molecular weight of 735.95 g/mol. Its IUPAC name is 8-[2-(1-deuterio-2,2-dimethylpropyl)thieno[2,3-b]pyridin-6-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine.

Molecular Properties

Compound Name	8-[2-(1-deuterio-2,2-dimethylpropyl)thieno[2,3-b]pyridin-6-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine
PubChem CID	168828941
Molecular Formula	C35H29IrN3OS-2
Molecular Weight	735.95 g/mol
Exact Mass	736.19
IUPAC Name	8-[2-(1-deuterio-2,2-dimethylpropyl)thieno[2,3-b]pyridin-6-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine
SMILES	[2H]C(c1cc2ccc(-c3[c-]ccc4c3oc3nc(C([2H])([2H])[2H])ccc34)nc2s1)C(C)(C)C.[Ir].[c-]1ccccc1-c1ccccn1
InChI	InChI=1S/C24H21N2OS.C11H8N.Ir/c1-14-8-10-18-17-6-5-7-19(21(17)27-22(18)25-14)20-11-9-15-12-16(13-24(2,3)4)28-23(15)26-20;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-6,8-12H,13H2,1-4H3;1-6,8-9H;/q2*-1;/i1D3,13D;;
InChIKey	CLRCSZGEHJCSNM-KCYPNXJRSA-N
XLogP	9.50
TPSA	51.81 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	4
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.95
LogP ≤ 5	9.50
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-deuterio-2,2-dimethylpropyl)thieno[2,3-b]pyridin-6-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine?

The IUPAC name of 8-[2-(1-deuterio-2,2-dimethylpropyl)thieno[2,3-b]pyridin-6-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine (CID 168828941) is 8-[2-(1-deuterio-2,2-dimethylpropyl)thieno[2,3-b]pyridin-6-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine.

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

The canonical SMILES for 8-[2-(1-deuterio-2,2-dimethylpropyl)thieno[2,3-b]pyridin-6-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine is [2H]C(c1cc2ccc(-c3[c-]ccc4c3oc3nc(C([2H])([2H])[2H])ccc34)nc2s1)C(C)(C)C.[Ir].[c-]1ccccc1-c1ccccn1.

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

The InChIKey is CLRCSZGEHJCSNM-KCYPNXJRSA-N. The full InChI is InChI=1S/C24H21N2OS.C11H8N.Ir/c1-14-8-10-18-17-6-5-7-19(21(17)27-22(18)25-14)20-11-9-15-12-16(13-24(2,3)4)28-23(15)26-20;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-6,8-12H,13H2,1-4H3;1-6,8-9H;/q2*-1;/i1D3,13D;;.

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

8-[2-(1-deuterio-2,2-dimethylpropyl)thieno[2,3-b]pyridin-6-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine has a molecular weight of 735.95 g/mol, XLogP of 9.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-(1-deuterio-2,2-dimethylpropyl)thieno[2,3-b]pyridin-6-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine is sourced from PubChem (CID 168828941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).