iridium;2-phenyl-5-(trideuteriomethyl)pyridine;10-pyridin-2-yl-3-(trideuteriomethyl)-9H-[1]benzofuro[2,3-f]quinolin-9-ide

C33H23IrN3O-2 — CID 172522803

About iridium;2-phenyl-5-(trideuteriomethyl)pyridine;10-pyridin-2-yl-3-(trideuteriomethyl)-9H-[1]benzofuro[2,3-f]quinolin-9-ide

iridium;2-phenyl-5-(trideuteriomethyl)pyridine;10-pyridin-2-yl-3-(trideuteriomethyl)-9H-[1]benzofuro[2,3-f]quinolin-9-ide (PubChem CID 172522803) has the molecular formula C33H23IrN3O-2 and a molecular weight of 675.82 g/mol. Its IUPAC name is iridium;2-phenyl-5-(trideuteriomethyl)pyridine;10-pyridin-2-yl-3-(trideuteriomethyl)-9H-[1]benzofuro[2,3-f]quinolin-9-ide.

Molecular Properties

• Compound Name: iridium;2-phenyl-5-(trideuteriomethyl)pyridine;10-pyridin-2-yl-3-(trideuteriomethyl)-9H-[1]benzofuro[2,3-f]quinolin-9-ide
• PubChem CID: 172522803
• Molecular Formula: C33H23IrN3O-2
• Molecular Weight: 675.82 g/mol
• Exact Mass: 676.19
• IUPAC Name: iridium;2-phenyl-5-(trideuteriomethyl)pyridine;10-pyridin-2-yl-3-(trideuteriomethyl)-9H-[1]benzofuro[2,3-f]quinolin-9-ide
• SMILES: [2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1ccc2c(ccc3c4cc[c-]c(-c5ccccn5)c4oc23)n1.[Ir]
• InChI: InChI=1S/C21H13N2O.C12H10N.Ir/c1-13-8-9-17-19(23-13)11-10-15-14-5-4-6-16(20(14)24-21(15)17)18-7-2-3-12-22-18;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h2-5,7-12H,1H3;2-5,7-9H,1H3;/q2*-1;/i2*1D3
• InChIKey: ZVQYPSWJXFXFHZ-CKFJQVKPSA-N
• XLogP: 8.16
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.82
LogP ≤ 5	8.16
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-phenyl-5-(trideuteriomethyl)pyridine;10-pyridin-2-yl-3-(trideuteriomethyl)-9H-[1]benzofuro[2,3-f]quinolin-9-ide?

The IUPAC name of iridium;2-phenyl-5-(trideuteriomethyl)pyridine;10-pyridin-2-yl-3-(trideuteriomethyl)-9H-[1]benzofuro[2,3-f]quinolin-9-ide (CID 172522803) is iridium;2-phenyl-5-(trideuteriomethyl)pyridine;10-pyridin-2-yl-3-(trideuteriomethyl)-9H-[1]benzofuro[2,3-f]quinolin-9-ide.

What is the SMILES notation for iridium;2-phenyl-5-(trideuteriomethyl)pyridine;10-pyridin-2-yl-3-(trideuteriomethyl)-9H-[1]benzofuro[2,3-f]quinolin-9-ide?

The canonical SMILES for iridium;2-phenyl-5-(trideuteriomethyl)pyridine;10-pyridin-2-yl-3-(trideuteriomethyl)-9H-[1]benzofuro[2,3-f]quinolin-9-ide is [2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1ccc2c(ccc3c4cc[c-]c(-c5ccccn5)c4oc23)n1.[Ir].

What is the InChIKey of iridium;2-phenyl-5-(trideuteriomethyl)pyridine;10-pyridin-2-yl-3-(trideuteriomethyl)-9H-[1]benzofuro[2,3-f]quinolin-9-ide?

The InChIKey is ZVQYPSWJXFXFHZ-CKFJQVKPSA-N. The full InChI is InChI=1S/C21H13N2O.C12H10N.Ir/c1-13-8-9-17-19(23-13)11-10-15-14-5-4-6-16(20(14)24-21(15)17)18-7-2-3-12-22-18;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h2-5,7-12H,1H3;2-5,7-9H,1H3;/q2*-1;/i2*1D3;.

What are the key properties of iridium;2-phenyl-5-(trideuteriomethyl)pyridine;10-pyridin-2-yl-3-(trideuteriomethyl)-9H-[1]benzofuro[2,3-f]quinolin-9-ide?

iridium;2-phenyl-5-(trideuteriomethyl)pyridine;10-pyridin-2-yl-3-(trideuteriomethyl)-9H-[1]benzofuro[2,3-f]quinolin-9-ide has a molecular weight of 675.82 g/mol, XLogP of 8.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;2-phenyl-5-(trideuteriomethyl)pyridine;10-pyridin-2-yl-3-(trideuteriomethyl)-9H-[1]benzofuro[2,3-f]quinolin-9-ide is sourced from PubChem (CID 172522803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).