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

C29H22IrN3O — CID 162457468

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

iridium(3+);2-phenyl-5-(trideuteriomethyl)pyridine;8-(2H-pyridin-1-id-2-yl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide (PubChem CID 162457468) has the molecular formula C29H22IrN3O and a molecular weight of 626.77 g/mol. Its IUPAC name is iridium(3+);2-phenyl-5-(trideuteriomethyl)pyridine;8-(2H-pyridin-1-id-2-yl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide.

Molecular Properties

• Compound Name: iridium(3+);2-phenyl-5-(trideuteriomethyl)pyridine;8-(2H-pyridin-1-id-2-yl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
• PubChem CID: 162457468
• Molecular Formula: C29H22IrN3O
• Molecular Weight: 626.77 g/mol
• Exact Mass: 627.18
• IUPAC Name: iridium(3+);2-phenyl-5-(trideuteriomethyl)pyridine;8-(2H-pyridin-1-id-2-yl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
• SMILES: [2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(C3C=CC=C[N-]3)[c-]ccc12.[Ir+3]
• InChI: InChI=1S/C17H12N2O.C12H10N.Ir/c1-11-8-9-13-12-5-4-6-14(15-7-2-3-10-18-15)16(12)20-17(13)19-11;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h2-5,7-10,15H,1H3;2-5,7-9H,1H3;/q-2;-1;+3/i2*1D3
• InChIKey: BEDRFKBQTIOTAJ-CKFJQVKPSA-N
• XLogP: 7.44
• TPSA: 53.02 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.77
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of iridium(3+);2-phenyl-5-(trideuteriomethyl)pyridine;8-(2H-pyridin-1-id-2-yl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide (CID 162457468) is iridium(3+);2-phenyl-5-(trideuteriomethyl)pyridine;8-(2H-pyridin-1-id-2-yl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide.

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

The canonical SMILES for iridium(3+);2-phenyl-5-(trideuteriomethyl)pyridine;8-(2H-pyridin-1-id-2-yl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide is [2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(C3C=CC=C[N-]3)[c-]ccc12.[Ir+3].

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

The InChIKey is BEDRFKBQTIOTAJ-CKFJQVKPSA-N. The full InChI is InChI=1S/C17H12N2O.C12H10N.Ir/c1-11-8-9-13-12-5-4-6-14(15-7-2-3-10-18-15)16(12)20-17(13)19-11;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h2-5,7-10,15H,1H3;2-5,7-9H,1H3;/q-2;-1;+3/i2*1D3;.

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

iridium(3+);2-phenyl-5-(trideuteriomethyl)pyridine;8-(2H-pyridin-1-id-2-yl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide has a molecular weight of 626.77 g/mol, XLogP of 7.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for iridium(3+);2-phenyl-5-(trideuteriomethyl)pyridine;8-(2H-pyridin-1-id-2-yl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide is sourced from PubChem (CID 162457468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).