6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;iridium;2-(2-isocyanobenzene-6-id-1-yl)-5-methyl-4-phenylpyridine

C30H22IrN4-2 — CID 168821469

About 6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;iridium;2-(2-isocyanobenzene-6-id-1-yl)-5-methyl-4-phenylpyridine

6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;iridium;2-(2-isocyanobenzene-6-id-1-yl)-5-methyl-4-phenylpyridine (PubChem CID 168821469) has the molecular formula C30H22IrN4-2 and a molecular weight of 630.75 g/mol. Its IUPAC name is 6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;iridium;2-(2-isocyanobenzene-6-id-1-yl)-5-methyl-4-phenylpyridine.

Molecular Properties

• Compound Name: 6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;iridium;2-(2-isocyanobenzene-6-id-1-yl)-5-methyl-4-phenylpyridine
• PubChem CID: 168821469
• Molecular Formula: C30H22IrN4-2
• Molecular Weight: 630.75 g/mol
• Exact Mass: 631.15
• IUPAC Name: 6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;iridium;2-(2-isocyanobenzene-6-id-1-yl)-5-methyl-4-phenylpyridine
• SMILES: [C-]#[N+]c1ccc[c-]c1-c1cc(-c2ccccc2)c(C)cn1.[Ir].[c-]1cccc2c1-c1nccn1CC2
• InChI: InChI=1S/C19H13N2.C11H9N2.Ir/c1-14-13-21-19(16-10-6-7-11-18(16)20-2)12-17(14)15-8-4-3-5-9-15;1-2-4-10-9(3-1)5-7-13-8-6-12-11(10)13;/h3-9,11-13H,1H3;1-3,6,8H,5,7H2;/q2*-1
• InChIKey: OGTWANPEBQWZCB-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 35.07 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.75
LogP ≤ 5	6.98
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 6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;iridium;2-(2-isocyanobenzene-6-id-1-yl)-5-methyl-4-phenylpyridine?

The IUPAC name of 6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;iridium;2-(2-isocyanobenzene-6-id-1-yl)-5-methyl-4-phenylpyridine (CID 168821469) is 6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;iridium;2-(2-isocyanobenzene-6-id-1-yl)-5-methyl-4-phenylpyridine.

What is the SMILES notation for 6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;iridium;2-(2-isocyanobenzene-6-id-1-yl)-5-methyl-4-phenylpyridine?

The canonical SMILES for 6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;iridium;2-(2-isocyanobenzene-6-id-1-yl)-5-methyl-4-phenylpyridine is [C-]#[N+]c1ccc[c-]c1-c1cc(-c2ccccc2)c(C)cn1.[Ir].[c-]1cccc2c1-c1nccn1CC2.

What is the InChIKey of 6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;iridium;2-(2-isocyanobenzene-6-id-1-yl)-5-methyl-4-phenylpyridine?

The InChIKey is OGTWANPEBQWZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N2.C11H9N2.Ir/c1-14-13-21-19(16-10-6-7-11-18(16)20-2)12-17(14)15-8-4-3-5-9-15;1-2-4-10-9(3-1)5-7-13-8-6-12-11(10)13;/h3-9,11-13H,1H3;1-3,6,8H,5,7H2;/q2*-1;.

What are the key properties of 6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;iridium;2-(2-isocyanobenzene-6-id-1-yl)-5-methyl-4-phenylpyridine?

6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;iridium;2-(2-isocyanobenzene-6-id-1-yl)-5-methyl-4-phenylpyridine has a molecular weight of 630.75 g/mol, XLogP of 6.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;iridium;2-(2-isocyanobenzene-6-id-1-yl)-5-methyl-4-phenylpyridine is sourced from PubChem (CID 168821469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).