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

C41H31IrN3O-2 — CID 176779222

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

iridium;8-[4-naphthalen-2-yl-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine (PubChem CID 176779222) has the molecular formula C41H31IrN3O-2 and a molecular weight of 786.01 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;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]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;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
• PubChem CID: 176779222
• Molecular Formula: C41H31IrN3O-2
• Molecular Weight: 786.01 g/mol
• Exact Mass: 786.29
• IUPAC Name: iridium;8-[4-naphthalen-2-yl-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
• SMILES: [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(-c4ccc5ccccc5c4)c(C([2H])([2H])[2H])cn3)[c-]ccc12.[Ir]
• InChI: InChI=1S/C28H19N2O.C13H12N.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;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h3-8,10-16H,1-2H3;3-6,8-9H,1-2H3;/q2*-1;/i2*1D3,2D3
• InChIKey: VCSZYVITNSQNDP-RKTRJPORSA-N
• XLogP: 10.44
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.01
LogP ≤ 5	10.44
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;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]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;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine (CID 176779222) is iridium;8-[4-naphthalen-2-yl-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]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;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]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;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine is [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[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;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?

The InChIKey is VCSZYVITNSQNDP-RKTRJPORSA-N. The full InChI is InChI=1S/C28H19N2O.C13H12N.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;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h3-8,10-16H,1-2H3;3-6,8-9H,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;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?

iridium;8-[4-naphthalen-2-yl-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine has a molecular weight of 786.01 g/mol, XLogP of 10.44, 7 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;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 176779222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).