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

C47H35IrN3O-2 — CID 176778956

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

iridium;8-[4-naphthalen-2-yl-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine (PubChem CID 176778956) has the molecular formula C47H35IrN3O-2 and a molecular weight of 862.11 g/mol. Its IUPAC name is iridium;8-[4-naphthalen-2-yl-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine.

Molecular Properties

• Compound Name: iridium;8-[4-naphthalen-2-yl-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine
• PubChem CID: 176778956
• Molecular Formula: C47H35IrN3O-2
• Molecular Weight: 862.11 g/mol
• Exact Mass: 862.32
• IUPAC Name: iridium;8-[4-naphthalen-2-yl-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine
• SMILES: [2H]C([2H])([2H])c1ccc(-c2[c-]cc(C([2H])([2H])[2H])c(-c3ccccc3)c2)nc1.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(-c4ccc5ccccc5c4)c(C([2H])([2H])[2H])cn3)[c-]ccc12.[Ir]
• InChI: InChI=1S/C28H19N2O.C19H16N.Ir/c1-17-16-29-26(15-25(17)21-12-11-19-6-3-4-7-20(19)14-21)24-9-5-8-22-23-13-10-18(2)30-28(23)31-27(22)24;1-14-8-11-19(20-13-14)17-10-9-15(2)18(12-17)16-6-4-3-5-7-16;/h3-8,10-16H,1-2H3;3-9,11-13H,1-2H3;/q2*-1;/i2*1D3,2D3
• InChIKey: GWCGXXXFWUJMIN-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;8-[4-naphthalen-2-yl-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine?

The IUPAC name of iridium;8-[4-naphthalen-2-yl-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine (CID 176778956) is iridium;8-[4-naphthalen-2-yl-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine.

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

The canonical SMILES for iridium;8-[4-naphthalen-2-yl-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine is [2H]C([2H])([2H])c1ccc(-c2[c-]cc(C([2H])([2H])[2H])c(-c3ccccc3)c2)nc1.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(-c4ccc5ccccc5c4)c(C([2H])([2H])[2H])cn3)[c-]ccc12.[Ir].

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

The InChIKey is GWCGXXXFWUJMIN-RKTRJPORSA-N. The full InChI is InChI=1S/C28H19N2O.C19H16N.Ir/c1-17-16-29-26(15-25(17)21-12-11-19-6-3-4-7-20(19)14-21)24-9-5-8-22-23-13-10-18(2)30-28(23)31-27(22)24;1-14-8-11-19(20-13-14)17-10-9-15(2)18(12-17)16-6-4-3-5-7-16;/h3-8,10-16H,1-2H3;3-9,11-13H,1-2H3;/q2*-1;/i2*1D3,2D3;.

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

iridium;8-[4-naphthalen-2-yl-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine 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;8-[4-naphthalen-2-yl-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine is sourced from PubChem (CID 176778956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).