4-(2-deuteriopropan-2-yl)-2-(3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;2,4-dimethyl-6-pyridin-2-ylphenol;iridium

About 4-(2-deuteriopropan-2-yl)-2-(3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;2,4-dimethyl-6-pyridin-2-ylphenol;iridium

4-(2-deuteriopropan-2-yl)-2-(3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;2,4-dimethyl-6-pyridin-2-ylphenol;iridium (PubChem CID 168799285) has the molecular formula C34H31IrN2O2- and a molecular weight of 695.88 g/mol. Its IUPAC name is 4-(2-deuteriopropan-2-yl)-2-(3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;2,4-dimethyl-6-pyridin-2-ylphenol;iridium.

Molecular Properties

Compound Name	4-(2-deuteriopropan-2-yl)-2-(3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;2,4-dimethyl-6-pyridin-2-ylphenol;iridium
PubChem CID	168799285
Molecular Formula	C34H31IrN2O2-
Molecular Weight	695.88 g/mol
Exact Mass	696.23
IUPAC Name	4-(2-deuteriopropan-2-yl)-2-(3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;2,4-dimethyl-6-pyridin-2-ylphenol;iridium
SMILES	Cc1cc(C)c(O)c(-c2ccccn2)c1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2ccccc23)cc1C([2H])(C)C.[Ir]
InChI	InChI=1S/C21H18NO.C13H13NO.Ir/c1-13(2)18-11-19(22-12-14(18)3)17-9-6-8-16-15-7-4-5-10-20(15)23-21(16)17;1-9-7-10(2)13(15)11(8-9)12-5-3-4-6-14-12;/h4-8,10-13H,1-3H3;3-8,15H,1-2H3;/q-1;;/i3D3,13D;;
InChIKey	UDAHEYYXKHLHKY-DDGLLASWSA-N
XLogP	8.95
TPSA	59.15 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	4
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.88
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-(2-deuteriopropan-2-yl)-2-(3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;2,4-dimethyl-6-pyridin-2-ylphenol;iridium?

The IUPAC name of 4-(2-deuteriopropan-2-yl)-2-(3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;2,4-dimethyl-6-pyridin-2-ylphenol;iridium (CID 168799285) is 4-(2-deuteriopropan-2-yl)-2-(3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;2,4-dimethyl-6-pyridin-2-ylphenol;iridium.

What is the SMILES notation for 4-(2-deuteriopropan-2-yl)-2-(3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;2,4-dimethyl-6-pyridin-2-ylphenol;iridium?

The canonical SMILES for 4-(2-deuteriopropan-2-yl)-2-(3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;2,4-dimethyl-6-pyridin-2-ylphenol;iridium is Cc1cc(C)c(O)c(-c2ccccn2)c1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2ccccc23)cc1C([2H])(C)C.[Ir].

What is the InChIKey of 4-(2-deuteriopropan-2-yl)-2-(3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;2,4-dimethyl-6-pyridin-2-ylphenol;iridium?

The InChIKey is UDAHEYYXKHLHKY-DDGLLASWSA-N. The full InChI is InChI=1S/C21H18NO.C13H13NO.Ir/c1-13(2)18-11-19(22-12-14(18)3)17-9-6-8-16-15-7-4-5-10-20(15)23-21(16)17;1-9-7-10(2)13(15)11(8-9)12-5-3-4-6-14-12;/h4-8,10-13H,1-3H3;3-8,15H,1-2H3;/q-1;;/i3D3,13D;;.

What are the key properties of 4-(2-deuteriopropan-2-yl)-2-(3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;2,4-dimethyl-6-pyridin-2-ylphenol;iridium?

4-(2-deuteriopropan-2-yl)-2-(3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;2,4-dimethyl-6-pyridin-2-ylphenol;iridium has a molecular weight of 695.88 g/mol, XLogP of 8.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-deuteriopropan-2-yl)-2-(3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;2,4-dimethyl-6-pyridin-2-ylphenol;iridium is sourced from PubChem (CID 168799285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).