iridium;4-methyl-6-pyridin-2-yl-7H-dibenzofuran-7-ide-2-carbonitrile;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine

C32H23IrN3O-2 — CID 164798086

About iridium;4-methyl-6-pyridin-2-yl-7H-dibenzofuran-7-ide-2-carbonitrile;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine

iridium;4-methyl-6-pyridin-2-yl-7H-dibenzofuran-7-ide-2-carbonitrile;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine (PubChem CID 164798086) has the molecular formula C32H23IrN3O-2 and a molecular weight of 663.81 g/mol. Its IUPAC name is iridium;4-methyl-6-pyridin-2-yl-7H-dibenzofuran-7-ide-2-carbonitrile;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine.

Molecular Properties

• Compound Name: iridium;4-methyl-6-pyridin-2-yl-7H-dibenzofuran-7-ide-2-carbonitrile;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
• PubChem CID: 164798086
• Molecular Formula: C32H23IrN3O-2
• Molecular Weight: 663.81 g/mol
• Exact Mass: 664.19
• IUPAC Name: iridium;4-methyl-6-pyridin-2-yl-7H-dibenzofuran-7-ide-2-carbonitrile;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
• SMILES: Cc1cc(C#N)cc2c1oc1c(-c3ccccn3)[c-]ccc12.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[Ir]
• InChI: InChI=1S/C19H11N2O.C13H12N.Ir/c1-12-9-13(11-20)10-16-14-5-4-6-15(19(14)22-18(12)16)17-7-2-3-8-21-17;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h2-5,7-10H,1H3;3-6,8-9H,1-2H3;/q2*-1;/i;1D3,2D3
• InChIKey: KWWANKGHKKITHW-RUHQGNAASA-N
• XLogP: 7.79
• TPSA: 62.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.81
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of iridium;4-methyl-6-pyridin-2-yl-7H-dibenzofuran-7-ide-2-carbonitrile;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine (CID 164798086) is iridium;4-methyl-6-pyridin-2-yl-7H-dibenzofuran-7-ide-2-carbonitrile;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine.

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

The canonical SMILES for iridium;4-methyl-6-pyridin-2-yl-7H-dibenzofuran-7-ide-2-carbonitrile;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine is Cc1cc(C#N)cc2c1oc1c(-c3ccccn3)[c-]ccc12.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[Ir].

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

The InChIKey is KWWANKGHKKITHW-RUHQGNAASA-N. The full InChI is InChI=1S/C19H11N2O.C13H12N.Ir/c1-12-9-13(11-20)10-16-14-5-4-6-15(19(14)22-18(12)16)17-7-2-3-8-21-17;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h2-5,7-10H,1H3;3-6,8-9H,1-2H3;/q2*-1;/i;1D3,2D3;.

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

iridium;4-methyl-6-pyridin-2-yl-7H-dibenzofuran-7-ide-2-carbonitrile;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine has a molecular weight of 663.81 g/mol, XLogP of 7.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;4-methyl-6-pyridin-2-yl-7H-dibenzofuran-7-ide-2-carbonitrile;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 164798086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).