2-[6,8-bis(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]-4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine

C51H48IrN2O-2 — CID 162452822

About 2-[6,8-bis(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]-4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine

2-[6,8-bis(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]-4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine (PubChem CID 162452822) has the molecular formula C51H48IrN2O-2 and a molecular weight of 917.30 g/mol. Its IUPAC name is 2-[6,8-bis(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]-4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine.

Molecular Properties

• Compound Name: 2-[6,8-bis(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]-4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine
• PubChem CID: 162452822
• Molecular Formula: C51H48IrN2O-2
• Molecular Weight: 917.30 g/mol
• Exact Mass: 917.47
• IUPAC Name: 2-[6,8-bis(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]-4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine
• SMILES: [2H]C([2H])([2H])c1cc(C([2H])([2H])[2H])c2oc3c(-c4cc(-c5ccc(C([2H])([2H])C(C)(C)C)cc5C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn4)[c-]ccc3c2c1.[2H]C([2H])([2H])c1ccc(-c2[c-]cc(C([2H])([2H])[2H])c(-c3ccccc3)c2)nc1.[Ir]
• InChI: InChI=1S/C32H32NO.C19H16N.Ir/c1-19-13-21(3)30-28(14-19)25-9-8-10-26(31(25)34-30)29-16-27(22(4)18-33-29)24-12-11-23(15-20(24)2)17-32(5,6)7;1-14-8-11-19(20-13-14)17-10-9-15(2)18(12-17)16-6-4-3-5-7-16;/h8-9,11-16,18H,17H2,1-7H3;3-9,11-13H,1-2H3;/q2*-1;/i1D3,2D3,3D3,4D3,17D2;1D3,2D3
• InChIKey: BYQRREJUOKPHSZ-LNWHFNHSSA-N
• XLogP: 13.77
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.30
LogP ≤ 5	13.77
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 2-[6,8-bis(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]-4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine?

The IUPAC name of 2-[6,8-bis(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]-4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine (CID 162452822) is 2-[6,8-bis(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]-4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine.

What is the SMILES notation for 2-[6,8-bis(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]-4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine?

The canonical SMILES for 2-[6,8-bis(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]-4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine is [2H]C([2H])([2H])c1cc(C([2H])([2H])[2H])c2oc3c(-c4cc(-c5ccc(C([2H])([2H])C(C)(C)C)cc5C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn4)[c-]ccc3c2c1.[2H]C([2H])([2H])c1ccc(-c2[c-]cc(C([2H])([2H])[2H])c(-c3ccccc3)c2)nc1.[Ir].

What is the InChIKey of 2-[6,8-bis(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]-4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine?

The InChIKey is BYQRREJUOKPHSZ-LNWHFNHSSA-N. The full InChI is InChI=1S/C32H32NO.C19H16N.Ir/c1-19-13-21(3)30-28(14-19)25-9-8-10-26(31(25)34-30)29-16-27(22(4)18-33-29)24-12-11-23(15-20(24)2)17-32(5,6)7;1-14-8-11-19(20-13-14)17-10-9-15(2)18(12-17)16-6-4-3-5-7-16;/h8-9,11-16,18H,17H2,1-7H3;3-9,11-13H,1-2H3;/q2*-1;/i1D3,2D3,3D3,4D3,17D2;1D3,2D3;.

What are the key properties of 2-[6,8-bis(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]-4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine?

2-[6,8-bis(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]-4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine has a molecular weight of 917.30 g/mol, XLogP of 13.77, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6,8-bis(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]-4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine is sourced from PubChem (CID 162452822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).