8-[3-(1,1-dideuterio-2,2-dimethylpropyl)thieno[2,3-c]pyridin-5-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;iridium;5-methyl-2-phenylpyridine

About 8-[3-(1,1-dideuterio-2,2-dimethylpropyl)thieno[2,3-c]pyridin-5-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;iridium;5-methyl-2-phenylpyridine

8-[3-(1,1-dideuterio-2,2-dimethylpropyl)thieno[2,3-c]pyridin-5-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;iridium;5-methyl-2-phenylpyridine (PubChem CID 168828113) has the molecular formula C36H32IrN3OS- and a molecular weight of 751.99 g/mol. Its IUPAC name is 8-[3-(1,1-dideuterio-2,2-dimethylpropyl)thieno[2,3-c]pyridin-5-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;iridium;5-methyl-2-phenylpyridine.

Molecular Properties

Compound Name	8-[3-(1,1-dideuterio-2,2-dimethylpropyl)thieno[2,3-c]pyridin-5-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;iridium;5-methyl-2-phenylpyridine
PubChem CID	168828113
Molecular Formula	C36H32IrN3OS-
Molecular Weight	751.99 g/mol
Exact Mass	752.22
IUPAC Name	8-[3-(1,1-dideuterio-2,2-dimethylpropyl)thieno[2,3-c]pyridin-5-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;iridium;5-methyl-2-phenylpyridine
SMILES	Cc1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc4c(C([2H])([2H])C(C)(C)C)csc4cn3)cccc12.[Ir]
InChI	InChI=1S/C24H22N2OS.C12H10N.Ir/c1-14-8-9-17-16-6-5-7-18(22(16)27-23(17)26-14)20-10-19-15(11-24(2,3)4)13-28-21(19)12-25-20;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h5-10,12-13H,11H2,1-4H3;2-5,7-9H,1H3;/q;-1;/i1D3,11D2;;
InChIKey	UQYBBPGELOAURZ-GFQHDTTMSA-N
XLogP	10.01
TPSA	51.81 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	4
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.99
LogP ≤ 5	10.01
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-c]pyridin-5-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;iridium;5-methyl-2-phenylpyridine?

The IUPAC name of 8-[3-(1,1-dideuterio-2,2-dimethylpropyl)thieno[2,3-c]pyridin-5-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;iridium;5-methyl-2-phenylpyridine (CID 168828113) is 8-[3-(1,1-dideuterio-2,2-dimethylpropyl)thieno[2,3-c]pyridin-5-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;iridium;5-methyl-2-phenylpyridine.

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

The canonical SMILES for 8-[3-(1,1-dideuterio-2,2-dimethylpropyl)thieno[2,3-c]pyridin-5-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;iridium;5-methyl-2-phenylpyridine is Cc1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc4c(C([2H])([2H])C(C)(C)C)csc4cn3)cccc12.[Ir].

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

The InChIKey is UQYBBPGELOAURZ-GFQHDTTMSA-N. The full InChI is InChI=1S/C24H22N2OS.C12H10N.Ir/c1-14-8-9-17-16-6-5-7-18(22(16)27-23(17)26-14)20-10-19-15(11-24(2,3)4)13-28-21(19)12-25-20;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h5-10,12-13H,11H2,1-4H3;2-5,7-9H,1H3;/q;-1;/i1D3,11D2;;.

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

8-[3-(1,1-dideuterio-2,2-dimethylpropyl)thieno[2,3-c]pyridin-5-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;iridium;5-methyl-2-phenylpyridine has a molecular weight of 751.99 g/mol, XLogP of 10.01, 4 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-c]pyridin-5-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;iridium;5-methyl-2-phenylpyridine is sourced from PubChem (CID 168828113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).