tris(8-[4-[2,4-bis(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide);5-tert-butyl-2-[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

C133H115Ir3N9O3-6 — CID 158894732

About tris(8-[4-[2,4-bis(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide);5-tert-butyl-2-[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(8-[4-[2,4-bis(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide);5-tert-butyl-2-[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 158894732) has the molecular formula C133H115Ir3N9O3-6 and a molecular weight of 2515.41 g/mol. Its IUPAC name is tris(8-[4-[2,4-bis(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide);5-tert-butyl-2-[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(8-[4-[2,4-bis(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide);5-tert-butyl-2-[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: 158894732
• Molecular Formula: C133H115Ir3N9O3-6
• Molecular Weight: 2515.41 g/mol
• Exact Mass: 2516.12
• IUPAC Name: tris(8-[4-[2,4-bis(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide);5-tert-butyl-2-[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(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1ccc(-c2[c-]cc(C([2H])([2H])[2H])c(-c3ccccc3)c2)nc1.[2H]C([2H])([2H])c1ccc(-c2cc(-c3[c-]ccc4c3oc3nc(C([2H])([2H])[2H])ccc34)ncc2C([2H])([2H])[2H])c(C([2H])([2H])[2H])c1.[2H]C([2H])([2H])c1ccc(-c2cc(-c3[c-]ccc4c3oc3nc(C([2H])([2H])[2H])ccc34)ncc2C([2H])([2H])[2H])c(C([2H])([2H])[2H])c1.[2H]C([2H])([2H])c1ccc(-c2cc(-c3[c-]ccc4c3oc3nc(C([2H])([2H])[2H])ccc34)ncc2C([2H])([2H])[2H])c(C([2H])([2H])[2H])c1.[2H]C([2H])([2H])c1cnc(-c2[c-]cc(C([2H])([2H])[2H])c(-c3ccccc3)c2)cc1C.[Ir].[Ir].[Ir]
• InChI: InChI=1S/3C26H21N2O.C20H18N.C19H16N.C16H18N.3Ir/c3*1-15-8-10-19(16(2)12-15)23-13-24(27-14-17(23)3)22-7-5-6-20-21-11-9-18(4)28-26(21)29-25(20)22;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;1-12-5-7-13(8-6-12)15-10-9-14(11-17-15)16(2,3)4;;;/h3*5-6,8-14H,1-4H3;4-9,11-13H,1-3H3;3-9,11-13H,1-2H3;5-7,9-11H,1-4H3;;;/q6*-1;;;/i3*1D3,2D3,3D3,4D3;1D3,3D3;1D3,2D3;1D3
• InChIKey: LBLNGKKLFUNEDT-CBQOHNTGSA-N
• XLogP: 34.35
• TPSA: 155.43 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2515.41
LogP ≤ 5	34.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tris(8-[4-[2,4-bis(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide);5-tert-butyl-2-[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(8-[4-[2,4-bis(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide);5-tert-butyl-2-[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 158894732) is tris(8-[4-[2,4-bis(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide);5-tert-butyl-2-[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(8-[4-[2,4-bis(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide);5-tert-butyl-2-[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(8-[4-[2,4-bis(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide);5-tert-butyl-2-[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(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1ccc(-c2[c-]cc(C([2H])([2H])[2H])c(-c3ccccc3)c2)nc1.[2H]C([2H])([2H])c1ccc(-c2cc(-c3[c-]ccc4c3oc3nc(C([2H])([2H])[2H])ccc34)ncc2C([2H])([2H])[2H])c(C([2H])([2H])[2H])c1.[2H]C([2H])([2H])c1ccc(-c2cc(-c3[c-]ccc4c3oc3nc(C([2H])([2H])[2H])ccc34)ncc2C([2H])([2H])[2H])c(C([2H])([2H])[2H])c1.[2H]C([2H])([2H])c1ccc(-c2cc(-c3[c-]ccc4c3oc3nc(C([2H])([2H])[2H])ccc34)ncc2C([2H])([2H])[2H])c(C([2H])([2H])[2H])c1.[2H]C([2H])([2H])c1cnc(-c2[c-]cc(C([2H])([2H])[2H])c(-c3ccccc3)c2)cc1C.[Ir].[Ir].[Ir].

What is the InChIKey of tris(8-[4-[2,4-bis(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide);5-tert-butyl-2-[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 LBLNGKKLFUNEDT-CBQOHNTGSA-N. The full InChI is InChI=1S/3C26H21N2O.C20H18N.C19H16N.C16H18N.3Ir/c3*1-15-8-10-19(16(2)12-15)23-13-24(27-14-17(23)3)22-7-5-6-20-21-11-9-18(4)28-26(21)29-25(20)22;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;1-12-5-7-13(8-6-12)15-10-9-14(11-17-15)16(2,3)4;;;/h3*5-6,8-14H,1-4H3;4-9,11-13H,1-3H3;3-9,11-13H,1-2H3;5-7,9-11H,1-4H3;;;/q6*-1;;;/i3*1D3,2D3,3D3,4D3;1D3,3D3;1D3,2D3;1D3;;;.

What are the key properties of tris(8-[4-[2,4-bis(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide);5-tert-butyl-2-[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(8-[4-[2,4-bis(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide);5-tert-butyl-2-[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 2515.41 g/mol, XLogP of 34.35, 28 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tris(8-[4-[2,4-bis(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide);5-tert-butyl-2-[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 158894732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).