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

C161H154Ir3N6O3-6 — CID 159971951

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

tris(4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(trideuteriomethyl)phenyl]-2-(3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine);5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;tris(iridium);4-methyl-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine (PubChem CID 159971951) has the molecular formula C161H154Ir3N6O3-6 and a molecular weight of 2835.92 g/mol. Its IUPAC name is tris(4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(trideuteriomethyl)phenyl]-2-(3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine);5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;tris(iridium);4-methyl-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine.

Molecular Properties

• Compound Name: tris(4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(trideuteriomethyl)phenyl]-2-(3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine);5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;tris(iridium);4-methyl-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine
• PubChem CID: 159971951
• Molecular Formula: C161H154Ir3N6O3-6
• Molecular Weight: 2835.92 g/mol
• Exact Mass: 2836.34
• IUPAC Name: tris(4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(trideuteriomethyl)phenyl]-2-(3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine);5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;tris(iridium);4-methyl-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine
• SMILES: [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])C(C)(C)C)cn2)cc1-c1ccccc1.[2H]C([2H])([2H])c1ccc(-c2[c-]cc(C([2H])([2H])[2H])c(-c3ccccc3)c2)nc1.[2H]C([2H])([2H])c1cnc(-c2[c-]cc(C([2H])([2H])[2H])c(-c3ccccc3)c2)cc1C.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2ccccc23)cc1-c1ccc(C2([2H])CCC(C)(C)CC2)cc1C([2H])([2H])[2H].[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2ccccc23)cc1-c1ccc(C2([2H])CCC(C)(C)CC2)cc1C([2H])([2H])[2H].[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2ccccc23)cc1-c1ccc(C2([2H])CCC(C)(C)CC2)cc1C([2H])([2H])[2H].[Ir].[Ir].[Ir]
• InChI: InChI=1S/3C33H32NO.C23H24N.C20H18N.C19H16N.3Ir/c3*1-21-18-24(23-14-16-33(3,4)17-15-23)12-13-25(21)29-19-30(34-20-22(29)2)28-10-7-9-27-26-8-5-6-11-31(26)35-32(27)28;1-17-10-12-20(14-21(17)19-8-6-5-7-9-19)22-13-11-18(16-24-22)15-23(2,3)4;1-14-9-10-18(20-11-15(2)16(3)13-21-20)12-19(14)17-7-5-4-6-8-17;1-14-8-11-19(20-13-14)17-10-9-15(2)18(12-17)16-6-4-3-5-7-16;;;/h3*5-9,11-13,18-20,23H,14-17H2,1-4H3;5-11,13-14,16H,15H2,1-4H3;4-9,11-13H,1-3H3;3-9,11-13H,1-2H3;;;/q6*-1;;;/i3*1D3,2D3,23D;1D3,15D2;1D3,3D3;1D3,2D3
• InChIKey: QXNKSLVDFOMLBV-OAAYSSLNSA-N
• XLogP: 44.33
• TPSA: 116.76 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 27
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2835.92
LogP ≤ 5	44.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of tris(4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(trideuteriomethyl)phenyl]-2-(3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine);5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;tris(iridium);4-methyl-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine (CID 159971951) is tris(4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(trideuteriomethyl)phenyl]-2-(3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine);5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;tris(iridium);4-methyl-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine.

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

The canonical SMILES for tris(4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(trideuteriomethyl)phenyl]-2-(3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine);5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;tris(iridium);4-methyl-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine is [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])C(C)(C)C)cn2)cc1-c1ccccc1.[2H]C([2H])([2H])c1ccc(-c2[c-]cc(C([2H])([2H])[2H])c(-c3ccccc3)c2)nc1.[2H]C([2H])([2H])c1cnc(-c2[c-]cc(C([2H])([2H])[2H])c(-c3ccccc3)c2)cc1C.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2ccccc23)cc1-c1ccc(C2([2H])CCC(C)(C)CC2)cc1C([2H])([2H])[2H].[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2ccccc23)cc1-c1ccc(C2([2H])CCC(C)(C)CC2)cc1C([2H])([2H])[2H].[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2ccccc23)cc1-c1ccc(C2([2H])CCC(C)(C)CC2)cc1C([2H])([2H])[2H].[Ir].[Ir].[Ir].

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

The InChIKey is QXNKSLVDFOMLBV-OAAYSSLNSA-N. The full InChI is InChI=1S/3C33H32NO.C23H24N.C20H18N.C19H16N.3Ir/c3*1-21-18-24(23-14-16-33(3,4)17-15-23)12-13-25(21)29-19-30(34-20-22(29)2)28-10-7-9-27-26-8-5-6-11-31(26)35-32(27)28;1-17-10-12-20(14-21(17)19-8-6-5-7-9-19)22-13-11-18(16-24-22)15-23(2,3)4;1-14-9-10-18(20-11-15(2)16(3)13-21-20)12-19(14)17-7-5-4-6-8-17;1-14-8-11-19(20-13-14)17-10-9-15(2)18(12-17)16-6-4-3-5-7-16;;;/h3*5-9,11-13,18-20,23H,14-17H2,1-4H3;5-11,13-14,16H,15H2,1-4H3;4-9,11-13H,1-3H3;3-9,11-13H,1-2H3;;;/q6*-1;;;/i3*1D3,2D3,23D;1D3,15D2;1D3,3D3;1D3,2D3;;;.

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

tris(4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(trideuteriomethyl)phenyl]-2-(3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine);5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;tris(iridium);4-methyl-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine has a molecular weight of 2835.92 g/mol, XLogP of 44.33, 27 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tris(4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(trideuteriomethyl)phenyl]-2-(3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine);5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;tris(iridium);4-methyl-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine is sourced from PubChem (CID 159971951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).