4,5-bis(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;2,3,4,5-tetradeuterio-6-(2H-dibenzofuran-2-id-1-yl)pyridine

C31H24IrN2O-2 — CID 154587815

About 4,5-bis(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;2,3,4,5-tetradeuterio-6-(2H-dibenzofuran-2-id-1-yl)pyridine

4,5-bis(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;2,3,4,5-tetradeuterio-6-(2H-dibenzofuran-2-id-1-yl)pyridine (PubChem CID 154587815) has the molecular formula C31H24IrN2O-2 and a molecular weight of 645.84 g/mol. Its IUPAC name is 4,5-bis(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;2,3,4,5-tetradeuterio-6-(2H-dibenzofuran-2-id-1-yl)pyridine.

Molecular Properties

• Compound Name: 4,5-bis(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;2,3,4,5-tetradeuterio-6-(2H-dibenzofuran-2-id-1-yl)pyridine
• PubChem CID: 154587815
• Molecular Formula: C31H24IrN2O-2
• Molecular Weight: 645.84 g/mol
• Exact Mass: 646.23
• IUPAC Name: 4,5-bis(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;2,3,4,5-tetradeuterio-6-(2H-dibenzofuran-2-id-1-yl)pyridine
• SMILES: [2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn2)cc1.[2H]c1nc(-c2[c-]ccc3oc4ccccc4c23)c([2H])c([2H])c1[2H].[Ir]
• InChI: InChI=1S/C17H10NO.C14H14N.Ir/c1-2-9-15-13(6-1)17-12(7-5-10-16(17)19-15)14-8-3-4-11-18-14;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h1-6,8-11H;4-6,8-9H,1-3H3;/q2*-1;/i3D,4D,8D,11D;1D3,2D3,3D3
• InChIKey: GLYRKADGEVYZSY-RPXXIZEUSA-N
• XLogP: 7.92
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.84
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4,5-bis(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;2,3,4,5-tetradeuterio-6-(2H-dibenzofuran-2-id-1-yl)pyridine (CID 154587815) is 4,5-bis(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;2,3,4,5-tetradeuterio-6-(2H-dibenzofuran-2-id-1-yl)pyridine.

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

The canonical SMILES for 4,5-bis(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;2,3,4,5-tetradeuterio-6-(2H-dibenzofuran-2-id-1-yl)pyridine is [2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn2)cc1.[2H]c1nc(-c2[c-]ccc3oc4ccccc4c23)c([2H])c([2H])c1[2H].[Ir].

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

The InChIKey is GLYRKADGEVYZSY-RPXXIZEUSA-N. The full InChI is InChI=1S/C17H10NO.C14H14N.Ir/c1-2-9-15-13(6-1)17-12(7-5-10-16(17)19-15)14-8-3-4-11-18-14;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h1-6,8-11H;4-6,8-9H,1-3H3;/q2*-1;/i3D,4D,8D,11D;1D3,2D3,3D3;.

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

4,5-bis(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;2,3,4,5-tetradeuterio-6-(2H-dibenzofuran-2-id-1-yl)pyridine has a molecular weight of 645.84 g/mol, XLogP of 7.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-bis(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;2,3,4,5-tetradeuterio-6-(2H-dibenzofuran-2-id-1-yl)pyridine is sourced from PubChem (CID 154587815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).