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

C47H35IrN3O-2 — CID 176778976

About iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2-(trideuteriomethyl)-8-[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-[4-[6-(trideuteriomethyl)naphthalen-2-yl]-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide (PubChem CID 176778976) has the molecular formula C47H35IrN3O-2 and a molecular weight of 862.11 g/mol. Its IUPAC name is iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2-(trideuteriomethyl)-8-[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-[4-[6-(trideuteriomethyl)naphthalen-2-yl]-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
• PubChem CID: 176778976
• Molecular Formula: C47H35IrN3O-2
• Molecular Weight: 862.11 g/mol
• Exact Mass: 862.32
• IUPAC Name: iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2-(trideuteriomethyl)-8-[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(-c3ccnc(-c4[c-]ccc5c4oc4nc(C([2H])([2H])[2H])ccc45)c3)ccc2c1.[Ir]
• InChI: InChI=1S/C28H19N2O.C19H16N.Ir/c1-17-6-8-20-15-21(10-9-19(20)14-17)22-12-13-29-26(16-22)25-5-3-4-23-24-11-7-18(2)30-28(24)31-27(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;/h3-4,6-16H,1-2H3;3-9,11-13H,1-2H3;/q2*-1;/i2*1D3,2D3
• InChIKey: UIOWAJLALGVGFL-RKTRJPORSA-N
• XLogP: 12.11
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.11
LogP ≤ 5	12.11
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-[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-[4-[6-(trideuteriomethyl)naphthalen-2-yl]-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide (CID 176778976) is iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2-(trideuteriomethyl)-8-[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-[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-[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(-c3ccnc(-c4[c-]ccc5c4oc4nc(C([2H])([2H])[2H])ccc45)c3)ccc2c1.[Ir].

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

The InChIKey is UIOWAJLALGVGFL-RKTRJPORSA-N. The full InChI is InChI=1S/C28H19N2O.C19H16N.Ir/c1-17-6-8-20-15-21(10-9-19(20)14-17)22-12-13-29-26(16-22)25-5-3-4-23-24-11-7-18(2)30-28(24)31-27(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;/h3-4,6-16H,1-2H3;3-9,11-13H,1-2H3;/q2*-1;/i2*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-[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-[4-[6-(trideuteriomethyl)naphthalen-2-yl]-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide has a molecular weight of 862.11 g/mol, XLogP of 12.11, 8 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-[4-[6-(trideuteriomethyl)naphthalen-2-yl]-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide is sourced from PubChem (CID 176778976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).