tris(8-[5-(1-deuterio-4-methyl-4-phenylcyclohexyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide);tris(iridium);4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine;4-methyl-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine

C130H119Ir3N9O3-6 — CID 159589082

About tris(8-[5-(1-deuterio-4-methyl-4-phenylcyclohexyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide);tris(iridium);4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine;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(8-[5-(1-deuterio-4-methyl-4-phenylcyclohexyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide);tris(iridium);4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine;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 159589082) has the molecular formula C130H119Ir3N9O3-6 and a molecular weight of 2450.20 g/mol. Its IUPAC name is tris(8-[5-(1-deuterio-4-methyl-4-phenylcyclohexyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide);tris(iridium);4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine;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(8-[5-(1-deuterio-4-methyl-4-phenylcyclohexyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide);tris(iridium);4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine;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: 159589082
• Molecular Formula: C130H119Ir3N9O3-6
• Molecular Weight: 2450.20 g/mol
• Exact Mass: 2450.95
• IUPAC Name: tris(8-[5-(1-deuterio-4-methyl-4-phenylcyclohexyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide);tris(iridium);4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine;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])[2H])cn2)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C.[2H]C1(c2ccc(-c3[c-]ccc4c3oc3nc(C)ccc34)nc2)CCC(C)(c2ccccc2)CC1.[2H]C1(c2ccc(-c3[c-]ccc4c3oc3nc(C)ccc34)nc2)CCC(C)(c2ccccc2)CC1.[2H]C1(c2ccc(-c3[c-]ccc4c3oc3nc(C)ccc34)nc2)CCC(C)(c2ccccc2)CC1.[Ir].[Ir].[Ir]
• InChI: InChI=1S/3C30H27N2O.C14H14N.2C13H12N.3Ir/c3*1-20-11-13-25-24-9-6-10-26(28(24)33-29(25)32-20)27-14-12-22(19-31-27)21-15-17-30(2,18-16-21)23-7-4-3-5-8-23;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;1-10-8-13(14-9-11(10)2)12-6-4-3-5-7-12;;;/h3*3-9,11-14,19,21H,15-18H2,1-2H3;4-6,8-9H,1-3H3;2*3-6,8-9H,1-2H3;;;/q6*-1;;;/i3*21D;1D3,3D3;1D3,2D3;2D3
• InChIKey: RPQUUHAYMMIODB-IDKXLAOKSA-N
• XLogP: 33.10
• TPSA: 155.43 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2450.20
LogP ≤ 5	33.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tris(8-[5-(1-deuterio-4-methyl-4-phenylcyclohexyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide);tris(iridium);4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine;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(8-[5-(1-deuterio-4-methyl-4-phenylcyclohexyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide);tris(iridium);4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine;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 159589082) is tris(8-[5-(1-deuterio-4-methyl-4-phenylcyclohexyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide);tris(iridium);4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine;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(8-[5-(1-deuterio-4-methyl-4-phenylcyclohexyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide);tris(iridium);4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine;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(8-[5-(1-deuterio-4-methyl-4-phenylcyclohexyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide);tris(iridium);4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine;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])[2H])cn2)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C.[2H]C1(c2ccc(-c3[c-]ccc4c3oc3nc(C)ccc34)nc2)CCC(C)(c2ccccc2)CC1.[2H]C1(c2ccc(-c3[c-]ccc4c3oc3nc(C)ccc34)nc2)CCC(C)(c2ccccc2)CC1.[2H]C1(c2ccc(-c3[c-]ccc4c3oc3nc(C)ccc34)nc2)CCC(C)(c2ccccc2)CC1.[Ir].[Ir].[Ir].

What is the InChIKey of tris(8-[5-(1-deuterio-4-methyl-4-phenylcyclohexyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide);tris(iridium);4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine;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 RPQUUHAYMMIODB-IDKXLAOKSA-N. The full InChI is InChI=1S/3C30H27N2O.C14H14N.2C13H12N.3Ir/c3*1-20-11-13-25-24-9-6-10-26(28(24)33-29(25)32-20)27-14-12-22(19-31-27)21-15-17-30(2,18-16-21)23-7-4-3-5-8-23;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;1-10-8-13(14-9-11(10)2)12-6-4-3-5-7-12;;;/h3*3-9,11-14,19,21H,15-18H2,1-2H3;4-6,8-9H,1-3H3;2*3-6,8-9H,1-2H3;;;/q6*-1;;;/i3*21D;1D3,3D3;1D3,2D3;2D3;;;.

What are the key properties of tris(8-[5-(1-deuterio-4-methyl-4-phenylcyclohexyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide);tris(iridium);4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine;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(8-[5-(1-deuterio-4-methyl-4-phenylcyclohexyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide);tris(iridium);4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine;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 2450.20 g/mol, XLogP of 33.10, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tris(8-[5-(1-deuterio-4-methyl-4-phenylcyclohexyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide);tris(iridium);4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine;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 159589082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).