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

C32H20IrN6-2 — CID 168822045

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

6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;2,3-diisocyano-4-(4-methyl-5-phenyl-2-pyridinyl)benzene-5-ide-1-carbonitrile;iridium (PubChem CID 168822045) has the molecular formula C32H20IrN6-2 and a molecular weight of 680.77 g/mol. Its IUPAC name is 6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;2,3-diisocyano-4-(4-methyl-5-phenyl-2-pyridinyl)benzene-5-ide-1-carbonitrile;iridium.

Molecular Properties

• Compound Name: 6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;2,3-diisocyano-4-(4-methyl-5-phenyl-2-pyridinyl)benzene-5-ide-1-carbonitrile;iridium
• PubChem CID: 168822045
• Molecular Formula: C32H20IrN6-2
• Molecular Weight: 680.77 g/mol
• Exact Mass: 681.14
• IUPAC Name: 6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;2,3-diisocyano-4-(4-methyl-5-phenyl-2-pyridinyl)benzene-5-ide-1-carbonitrile;iridium
• SMILES: [C-]#[N+]c1c(-c2cc(C)c(-c3ccccc3)cn2)[c-]cc(C#N)c1[N+]#[C-].[Ir].[c-]1cccc2c1-c1nccn1CC2
• InChI: InChI=1S/C21H11N4.C11H9N2.Ir/c1-14-11-19(25-13-18(14)15-7-5-4-6-8-15)17-10-9-16(12-22)20(23-2)21(17)24-3;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: WVXBYTPDGWHKRR-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 63.22 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.77
LogP ≤ 5	7.40
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;2,3-diisocyano-4-(4-methyl-5-phenyl-2-pyridinyl)benzene-5-ide-1-carbonitrile;iridium?

The IUPAC name of 6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;2,3-diisocyano-4-(4-methyl-5-phenyl-2-pyridinyl)benzene-5-ide-1-carbonitrile;iridium (CID 168822045) is 6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;2,3-diisocyano-4-(4-methyl-5-phenyl-2-pyridinyl)benzene-5-ide-1-carbonitrile;iridium.

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

The canonical SMILES for 6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;2,3-diisocyano-4-(4-methyl-5-phenyl-2-pyridinyl)benzene-5-ide-1-carbonitrile;iridium is [C-]#[N+]c1c(-c2cc(C)c(-c3ccccc3)cn2)[c-]cc(C#N)c1[N+]#[C-].[Ir].[c-]1cccc2c1-c1nccn1CC2.

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

The InChIKey is WVXBYTPDGWHKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11N4.C11H9N2.Ir/c1-14-11-19(25-13-18(14)15-7-5-4-6-8-15)17-10-9-16(12-22)20(23-2)21(17)24-3;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;2,3-diisocyano-4-(4-methyl-5-phenyl-2-pyridinyl)benzene-5-ide-1-carbonitrile;iridium?

6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;2,3-diisocyano-4-(4-methyl-5-phenyl-2-pyridinyl)benzene-5-ide-1-carbonitrile;iridium has a molecular weight of 680.77 g/mol, XLogP of 7.40, 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;2,3-diisocyano-4-(4-methyl-5-phenyl-2-pyridinyl)benzene-5-ide-1-carbonitrile;iridium is sourced from PubChem (CID 168822045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).