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

C137H136Ir3N6O3-6 — CID 158247445

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

tris(2-[6,8-bis(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]-4-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine);5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;tris(iridium);4-methyl-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine (PubChem CID 158247445) has the molecular formula C137H136Ir3N6O3-6 and a molecular weight of 2544.61 g/mol. Its IUPAC name is tris(2-[6,8-bis(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]-4-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine);5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;tris(iridium);4-methyl-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine.

Molecular Properties

• Compound Name: tris(2-[6,8-bis(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]-4-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine);5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;tris(iridium);4-methyl-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
• PubChem CID: 158247445
• Molecular Formula: C137H136Ir3N6O3-6
• Molecular Weight: 2544.61 g/mol
• Exact Mass: 2545.29
• IUPAC Name: tris(2-[6,8-bis(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]-4-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine);5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;tris(iridium);4-methyl-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
• SMILES: [2H]C([2H])([2H])c1c[c-]c(-c2cc(C)c(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1cc(C([2H])([2H])[2H])c2oc3c(-c4cc(-c5ccc(C(C)(C)C)cc5C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn4)[c-]ccc3c2c1.[2H]C([2H])([2H])c1cc(C([2H])([2H])[2H])c2oc3c(-c4cc(-c5ccc(C(C)(C)C)cc5C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn4)[c-]ccc3c2c1.[2H]C([2H])([2H])c1cc(C([2H])([2H])[2H])c2oc3c(-c4cc(-c5ccc(C(C)(C)C)cc5C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn4)[c-]ccc3c2c1.[Ir].[Ir].[Ir]
• InChI: InChI=1S/3C31H30NO.C17H20N.C14H14N.C13H12N.3Ir/c3*1-18-13-20(3)29-27(14-18)24-9-8-10-25(30(24)33-29)28-16-26(21(4)17-32-28)23-12-11-22(15-19(23)2)31(5,6)7;1-13-5-8-15(9-6-13)16-10-7-14(12-18-16)11-17(2,3)4;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;;;/h3*8-9,11-17H,1-7H3;5-8,10,12H,11H2,1-4H3;4-6,8-9H,1-3H3;3-6,8-9H,1-2H3;;;/q6*-1;;;/i3*1D3,2D3,3D3,4D3;1D3,11D2;1D3,3D3;1D3,2D3
• InChIKey: HUGXLHDDRDWICR-HFROQVBISA-N
• XLogP: 37.02
• TPSA: 116.76 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 27
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2544.61
LogP ≤ 5	37.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of tris(2-[6,8-bis(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]-4-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine);5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;tris(iridium);4-methyl-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine (CID 158247445) is tris(2-[6,8-bis(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]-4-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine);5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;tris(iridium);4-methyl-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine.

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

The canonical SMILES for tris(2-[6,8-bis(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]-4-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine);5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;tris(iridium);4-methyl-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine is [2H]C([2H])([2H])c1c[c-]c(-c2cc(C)c(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1cc(C([2H])([2H])[2H])c2oc3c(-c4cc(-c5ccc(C(C)(C)C)cc5C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn4)[c-]ccc3c2c1.[2H]C([2H])([2H])c1cc(C([2H])([2H])[2H])c2oc3c(-c4cc(-c5ccc(C(C)(C)C)cc5C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn4)[c-]ccc3c2c1.[2H]C([2H])([2H])c1cc(C([2H])([2H])[2H])c2oc3c(-c4cc(-c5ccc(C(C)(C)C)cc5C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn4)[c-]ccc3c2c1.[Ir].[Ir].[Ir].

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

The InChIKey is HUGXLHDDRDWICR-HFROQVBISA-N. The full InChI is InChI=1S/3C31H30NO.C17H20N.C14H14N.C13H12N.3Ir/c3*1-18-13-20(3)29-27(14-18)24-9-8-10-25(30(24)33-29)28-16-26(21(4)17-32-28)23-12-11-22(15-19(23)2)31(5,6)7;1-13-5-8-15(9-6-13)16-10-7-14(12-18-16)11-17(2,3)4;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;;;/h3*8-9,11-17H,1-7H3;5-8,10,12H,11H2,1-4H3;4-6,8-9H,1-3H3;3-6,8-9H,1-2H3;;;/q6*-1;;;/i3*1D3,2D3,3D3,4D3;1D3,11D2;1D3,3D3;1D3,2D3;;;.

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

tris(2-[6,8-bis(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]-4-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine);5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;tris(iridium);4-methyl-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine has a molecular weight of 2544.61 g/mol, XLogP of 37.02, 27 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tris(2-[6,8-bis(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]-4-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine);5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;tris(iridium);4-methyl-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 158247445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).