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

C48H37IrN3O-2 — CID 176779363

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

iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2-(trideuteriomethyl)-8-[5-(trideuteriomethyl)-4-[6-(trideuteriomethyl)naphthalen-2-yl]-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide (PubChem CID 176779363) has the molecular formula C48H37IrN3O-2 and a molecular weight of 879.15 g/mol. Its IUPAC name is iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2-(trideuteriomethyl)-8-[5-(trideuteriomethyl)-4-[6-(trideuteriomethyl)naphthalen-2-yl]-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide.

Molecular Properties

• Compound Name: iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2-(trideuteriomethyl)-8-[5-(trideuteriomethyl)-4-[6-(trideuteriomethyl)naphthalen-2-yl]-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
• PubChem CID: 176779363
• Molecular Formula: C48H37IrN3O-2
• Molecular Weight: 879.15 g/mol
• Exact Mass: 879.35
• IUPAC Name: iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2-(trideuteriomethyl)-8-[5-(trideuteriomethyl)-4-[6-(trideuteriomethyl)naphthalen-2-yl]-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
• SMILES: [2H]C([2H])([2H])c1ccc(-c2[c-]cc(C([2H])([2H])[2H])c(-c3ccccc3)c2)nc1.[2H]C([2H])([2H])c1ccc2cc(-c3cc(-c4[c-]ccc5c4oc4nc(C([2H])([2H])[2H])ccc45)ncc3C([2H])([2H])[2H])ccc2c1.[Ir]
• InChI: InChI=1S/C29H21N2O.C19H16N.Ir/c1-17-7-9-21-14-22(11-10-20(21)13-17)26-15-27(30-16-18(26)2)25-6-4-5-23-24-12-8-19(3)31-29(24)32-28(23)25;1-14-8-11-19(20-13-14)17-10-9-15(2)18(12-17)16-6-4-3-5-7-16;/h4-5,7-16H,1-3H3;3-9,11-13H,1-2H3;/q2*-1;/i1D3,2D3,3D3;1D3,2D3
• InChIKey: JAEMCCSBGLGUNB-RKCNJDFMSA-N
• XLogP: 12.42
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.15
LogP ≤ 5	12.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2-(trideuteriomethyl)-8-[5-(trideuteriomethyl)-4-[6-(trideuteriomethyl)naphthalen-2-yl]-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

The IUPAC name of iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2-(trideuteriomethyl)-8-[5-(trideuteriomethyl)-4-[6-(trideuteriomethyl)naphthalen-2-yl]-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide (CID 176779363) is iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2-(trideuteriomethyl)-8-[5-(trideuteriomethyl)-4-[6-(trideuteriomethyl)naphthalen-2-yl]-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide.

What is the SMILES notation for iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2-(trideuteriomethyl)-8-[5-(trideuteriomethyl)-4-[6-(trideuteriomethyl)naphthalen-2-yl]-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

The canonical SMILES for iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2-(trideuteriomethyl)-8-[5-(trideuteriomethyl)-4-[6-(trideuteriomethyl)naphthalen-2-yl]-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide is [2H]C([2H])([2H])c1ccc(-c2[c-]cc(C([2H])([2H])[2H])c(-c3ccccc3)c2)nc1.[2H]C([2H])([2H])c1ccc2cc(-c3cc(-c4[c-]ccc5c4oc4nc(C([2H])([2H])[2H])ccc45)ncc3C([2H])([2H])[2H])ccc2c1.[Ir].

What is the InChIKey of iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2-(trideuteriomethyl)-8-[5-(trideuteriomethyl)-4-[6-(trideuteriomethyl)naphthalen-2-yl]-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

The InChIKey is JAEMCCSBGLGUNB-RKCNJDFMSA-N. The full InChI is InChI=1S/C29H21N2O.C19H16N.Ir/c1-17-7-9-21-14-22(11-10-20(21)13-17)26-15-27(30-16-18(26)2)25-6-4-5-23-24-12-8-19(3)31-29(24)32-28(23)25;1-14-8-11-19(20-13-14)17-10-9-15(2)18(12-17)16-6-4-3-5-7-16;/h4-5,7-16H,1-3H3;3-9,11-13H,1-2H3;/q2*-1;/i1D3,2D3,3D3;1D3,2D3;.

What are the key properties of iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2-(trideuteriomethyl)-8-[5-(trideuteriomethyl)-4-[6-(trideuteriomethyl)naphthalen-2-yl]-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2-(trideuteriomethyl)-8-[5-(trideuteriomethyl)-4-[6-(trideuteriomethyl)naphthalen-2-yl]-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide has a molecular weight of 879.15 g/mol, XLogP of 12.42, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2-(trideuteriomethyl)-8-[5-(trideuteriomethyl)-4-[6-(trideuteriomethyl)naphthalen-2-yl]-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide is sourced from PubChem (CID 176779363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).