6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;iridium;4-isocyano-3-(4-methyl-5-phenyl-2-pyridinyl)benzene-2-ide-1-carbonitrile

C31H21IrN5-2 — CID 168821892

About 6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;iridium;4-isocyano-3-(4-methyl-5-phenyl-2-pyridinyl)benzene-2-ide-1-carbonitrile

6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;iridium;4-isocyano-3-(4-methyl-5-phenyl-2-pyridinyl)benzene-2-ide-1-carbonitrile (PubChem CID 168821892) 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;iridium;4-isocyano-3-(4-methyl-5-phenyl-2-pyridinyl)benzene-2-ide-1-carbonitrile.

Molecular Properties

• Compound Name: 6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;iridium;4-isocyano-3-(4-methyl-5-phenyl-2-pyridinyl)benzene-2-ide-1-carbonitrile
• PubChem CID: 168821892
• 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;iridium;4-isocyano-3-(4-methyl-5-phenyl-2-pyridinyl)benzene-2-ide-1-carbonitrile
• SMILES: [C-]#[N+]c1ccc(C#N)[c-]c1-c1cc(C)c(-c2ccccc2)cn1.[Ir].[c-]1cccc2c1-c1nccn1CC2
• InChI: InChI=1S/C20H12N3.C11H9N2.Ir/c1-14-10-20(17-11-15(12-21)8-9-19(17)22-2)23-13-18(14)16-6-4-3-5-7-16;1-2-4-10-9(3-1)5-7-13-8-6-12-11(10)13;/h3-10,13H,1H3;1-3,6,8H,5,7H2;/q2*-1
• InChIKey: YCBMWRPOHAMZTE-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 58.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.76
LogP ≤ 5	6.85
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 6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;iridium;4-isocyano-3-(4-methyl-5-phenyl-2-pyridinyl)benzene-2-ide-1-carbonitrile?

The IUPAC name of 6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;iridium;4-isocyano-3-(4-methyl-5-phenyl-2-pyridinyl)benzene-2-ide-1-carbonitrile (CID 168821892) is 6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;iridium;4-isocyano-3-(4-methyl-5-phenyl-2-pyridinyl)benzene-2-ide-1-carbonitrile.

What is the SMILES notation for 6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;iridium;4-isocyano-3-(4-methyl-5-phenyl-2-pyridinyl)benzene-2-ide-1-carbonitrile?

The canonical SMILES for 6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;iridium;4-isocyano-3-(4-methyl-5-phenyl-2-pyridinyl)benzene-2-ide-1-carbonitrile is [C-]#[N+]c1ccc(C#N)[c-]c1-c1cc(C)c(-c2ccccc2)cn1.[Ir].[c-]1cccc2c1-c1nccn1CC2.

What is the InChIKey of 6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;iridium;4-isocyano-3-(4-methyl-5-phenyl-2-pyridinyl)benzene-2-ide-1-carbonitrile?

The InChIKey is YCBMWRPOHAMZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N3.C11H9N2.Ir/c1-14-10-20(17-11-15(12-21)8-9-19(17)22-2)23-13-18(14)16-6-4-3-5-7-16;1-2-4-10-9(3-1)5-7-13-8-6-12-11(10)13;/h3-10,13H,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;4-isocyano-3-(4-methyl-5-phenyl-2-pyridinyl)benzene-2-ide-1-carbonitrile?

6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;iridium;4-isocyano-3-(4-methyl-5-phenyl-2-pyridinyl)benzene-2-ide-1-carbonitrile has a molecular weight of 655.76 g/mol, XLogP of 6.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;iridium;4-isocyano-3-(4-methyl-5-phenyl-2-pyridinyl)benzene-2-ide-1-carbonitrile is sourced from PubChem (CID 168821892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).