6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;2-(2,3-diisocyanobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;iridium

C31H21IrN5-2 — CID 168821813

About 6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;2-(2,3-diisocyanobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;iridium

6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;2-(2,3-diisocyanobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;iridium (PubChem CID 168821813) has the molecular formula C31H21IrN5-2 and a molecular weight of 655.76 g/mol. Its IUPAC name is 6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;2-(2,3-diisocyanobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;iridium.

Molecular Properties

• Compound Name: 6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;2-(2,3-diisocyanobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;iridium
• PubChem CID: 168821813
• Molecular Formula: C31H21IrN5-2
• Molecular Weight: 655.76 g/mol
• Exact Mass: 656.14
• IUPAC Name: 6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;2-(2,3-diisocyanobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;iridium
• SMILES: [C-]#[N+]c1cc[c-]c(-c2cc(C)c(-c3ccccc3)cn2)c1[N+]#[C-].[Ir].[c-]1cccc2c1-c1nccn1CC2
• InChI: InChI=1S/C20H12N3.C11H9N2.Ir/c1-14-12-19(16-10-7-11-18(21-2)20(16)22-3)23-13-17(14)15-8-5-4-6-9-15;1-2-4-10-9(3-1)5-7-13-8-6-12-11(10)13;/h4-9,11-13H,1H3;1-3,6,8H,5,7H2;/q2*-1
• InChIKey: KBLOUOPFVQVVSX-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 39.43 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.76
LogP ≤ 5	7.53
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;2-(2,3-diisocyanobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;iridium?

The IUPAC name of 6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;2-(2,3-diisocyanobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;iridium (CID 168821813) is 6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;2-(2,3-diisocyanobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;iridium.

What is the SMILES notation for 6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;2-(2,3-diisocyanobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;iridium?

The canonical SMILES for 6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;2-(2,3-diisocyanobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;iridium is [C-]#[N+]c1cc[c-]c(-c2cc(C)c(-c3ccccc3)cn2)c1[N+]#[C-].[Ir].[c-]1cccc2c1-c1nccn1CC2.

What is the InChIKey of 6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;2-(2,3-diisocyanobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;iridium?

The InChIKey is KBLOUOPFVQVVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N3.C11H9N2.Ir/c1-14-12-19(16-10-7-11-18(21-2)20(16)22-3)23-13-17(14)15-8-5-4-6-9-15;1-2-4-10-9(3-1)5-7-13-8-6-12-11(10)13;/h4-9,11-13H,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;2-(2,3-diisocyanobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;iridium?

6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;2-(2,3-diisocyanobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;iridium has a molecular weight of 655.76 g/mol, XLogP of 7.53, 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;2-(2,3-diisocyanobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;iridium is sourced from PubChem (CID 168821813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).