2-(3H-dibenzofuran-3-id-4-yl)-4-ethylpyridine;iridium;4-isocyano-2-(3-isocyanobenzene-6-id-1-yl)pyridine

C32H20IrN4O-2 — CID 167425353

About 2-(3H-dibenzofuran-3-id-4-yl)-4-ethylpyridine;iridium;4-isocyano-2-(3-isocyanobenzene-6-id-1-yl)pyridine

2-(3H-dibenzofuran-3-id-4-yl)-4-ethylpyridine;iridium;4-isocyano-2-(3-isocyanobenzene-6-id-1-yl)pyridine (PubChem CID 167425353) has the molecular formula C32H20IrN4O-2 and a molecular weight of 668.76 g/mol. Its IUPAC name is 2-(3H-dibenzofuran-3-id-4-yl)-4-ethylpyridine;iridium;4-isocyano-2-(3-isocyanobenzene-6-id-1-yl)pyridine.

Molecular Properties

• Compound Name: 2-(3H-dibenzofuran-3-id-4-yl)-4-ethylpyridine;iridium;4-isocyano-2-(3-isocyanobenzene-6-id-1-yl)pyridine
• PubChem CID: 167425353
• Molecular Formula: C32H20IrN4O-2
• Molecular Weight: 668.76 g/mol
• Exact Mass: 669.13
• IUPAC Name: 2-(3H-dibenzofuran-3-id-4-yl)-4-ethylpyridine;iridium;4-isocyano-2-(3-isocyanobenzene-6-id-1-yl)pyridine
• SMILES: CCc1ccnc(-c2[c-]ccc3c2oc2ccccc23)c1.[C-]#[N+]c1cc[c-]c(-c2cc([N+]#[C-])ccn2)c1.[Ir]
• InChI: InChI=1S/C19H14NO.C13H6N3.Ir/c1-2-13-10-11-20-17(12-13)16-8-5-7-15-14-6-3-4-9-18(14)21-19(15)16;1-14-11-5-3-4-10(8-11)13-9-12(15-2)6-7-16-13;/h3-7,9-12H,2H2,1H3;3,5-9H;/q2*-1
• InChIKey: ADUHYFQPYOYYKJ-UHFFFAOYSA-N
• XLogP: 8.66
• TPSA: 47.64 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.76
LogP ≤ 5	8.66
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 2-(3H-dibenzofuran-3-id-4-yl)-4-ethylpyridine;iridium;4-isocyano-2-(3-isocyanobenzene-6-id-1-yl)pyridine?

The IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-4-ethylpyridine;iridium;4-isocyano-2-(3-isocyanobenzene-6-id-1-yl)pyridine (CID 167425353) is 2-(3H-dibenzofuran-3-id-4-yl)-4-ethylpyridine;iridium;4-isocyano-2-(3-isocyanobenzene-6-id-1-yl)pyridine.

What is the SMILES notation for 2-(3H-dibenzofuran-3-id-4-yl)-4-ethylpyridine;iridium;4-isocyano-2-(3-isocyanobenzene-6-id-1-yl)pyridine?

The canonical SMILES for 2-(3H-dibenzofuran-3-id-4-yl)-4-ethylpyridine;iridium;4-isocyano-2-(3-isocyanobenzene-6-id-1-yl)pyridine is CCc1ccnc(-c2[c-]ccc3c2oc2ccccc23)c1.[C-]#[N+]c1cc[c-]c(-c2cc([N+]#[C-])ccn2)c1.[Ir].

What is the InChIKey of 2-(3H-dibenzofuran-3-id-4-yl)-4-ethylpyridine;iridium;4-isocyano-2-(3-isocyanobenzene-6-id-1-yl)pyridine?

The InChIKey is ADUHYFQPYOYYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14NO.C13H6N3.Ir/c1-2-13-10-11-20-17(12-13)16-8-5-7-15-14-6-3-4-9-18(14)21-19(15)16;1-14-11-5-3-4-10(8-11)13-9-12(15-2)6-7-16-13;/h3-7,9-12H,2H2,1H3;3,5-9H;/q2*-1;.

What are the key properties of 2-(3H-dibenzofuran-3-id-4-yl)-4-ethylpyridine;iridium;4-isocyano-2-(3-isocyanobenzene-6-id-1-yl)pyridine?

2-(3H-dibenzofuran-3-id-4-yl)-4-ethylpyridine;iridium;4-isocyano-2-(3-isocyanobenzene-6-id-1-yl)pyridine has a molecular weight of 668.76 g/mol, XLogP of 8.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3H-dibenzofuran-3-id-4-yl)-4-ethylpyridine;iridium;4-isocyano-2-(3-isocyanobenzene-6-id-1-yl)pyridine is sourced from PubChem (CID 167425353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).