6-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-4-[5-(trideuteriomethyl)-1,3,4-oxadiazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine

C36H27IrN5O2-2 — CID 171745924

About 6-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-4-[5-(trideuteriomethyl)-1,3,4-oxadiazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine

6-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-4-[5-(trideuteriomethyl)-1,3,4-oxadiazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine (PubChem CID 171745924) has the molecular formula C36H27IrN5O2-2 and a molecular weight of 768.95 g/mol. Its IUPAC name is 6-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-4-[5-(trideuteriomethyl)-1,3,4-oxadiazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine.

Molecular Properties

• Compound Name: 6-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-4-[5-(trideuteriomethyl)-1,3,4-oxadiazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
• PubChem CID: 171745924
• Molecular Formula: C36H27IrN5O2-2
• Molecular Weight: 768.95 g/mol
• Exact Mass: 769.27
• IUPAC Name: 6-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-4-[5-(trideuteriomethyl)-1,3,4-oxadiazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
• SMILES: [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1nnc(-c2c(C#N)ccc3c2oc2c(-c4cc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn4)[c-]ccc23)o1.[Ir]
• InChI: InChI=1S/C23H15N4O2.C13H12N.Ir/c1-12-9-19(25-11-13(12)2)18-6-4-5-16-17-8-7-15(10-24)20(22(17)29-21(16)18)23-27-26-14(3)28-23;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h4-5,7-9,11H,1-3H3;3-6,8-9H,1-2H3;/q2*-1;/i1D3,2D3,3D3;1D3,2D3
• InChIKey: OWWCXSBOMXCZHM-RKCNJDFMSA-N
• XLogP: 8.46
• TPSA: 101.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.95
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-4-[5-(trideuteriomethyl)-1,3,4-oxadiazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?

The IUPAC name of 6-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-4-[5-(trideuteriomethyl)-1,3,4-oxadiazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine (CID 171745924) is 6-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-4-[5-(trideuteriomethyl)-1,3,4-oxadiazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine.

What is the SMILES notation for 6-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-4-[5-(trideuteriomethyl)-1,3,4-oxadiazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?

The canonical SMILES for 6-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-4-[5-(trideuteriomethyl)-1,3,4-oxadiazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine is [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1nnc(-c2c(C#N)ccc3c2oc2c(-c4cc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn4)[c-]ccc23)o1.[Ir].

What is the InChIKey of 6-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-4-[5-(trideuteriomethyl)-1,3,4-oxadiazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?

The InChIKey is OWWCXSBOMXCZHM-RKCNJDFMSA-N. The full InChI is InChI=1S/C23H15N4O2.C13H12N.Ir/c1-12-9-19(25-11-13(12)2)18-6-4-5-16-17-8-7-15(10-24)20(22(17)29-21(16)18)23-27-26-14(3)28-23;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h4-5,7-9,11H,1-3H3;3-6,8-9H,1-2H3;/q2*-1;/i1D3,2D3,3D3;1D3,2D3;.

What are the key properties of 6-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-4-[5-(trideuteriomethyl)-1,3,4-oxadiazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?

6-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-4-[5-(trideuteriomethyl)-1,3,4-oxadiazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine has a molecular weight of 768.95 g/mol, XLogP of 8.46, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-4-[5-(trideuteriomethyl)-1,3,4-oxadiazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 171745924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).