iridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);pyridine-2-carboxylic acid

C40H29IrN7O4-2 — CID 161485490

About iridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);pyridine-2-carboxylic acid

iridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);pyridine-2-carboxylic acid (PubChem CID 161485490) has the molecular formula C40H29IrN7O4-2 and a molecular weight of 863.93 g/mol. Its IUPAC name is iridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: iridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);pyridine-2-carboxylic acid
• PubChem CID: 161485490
• Molecular Formula: C40H29IrN7O4-2
• Molecular Weight: 863.93 g/mol
• Exact Mass: 864.19
• IUPAC Name: iridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);pyridine-2-carboxylic acid
• SMILES: COc1c[c-]c(-n2nc3ccccc3n2)c2ccccc12.COc1c[c-]c(-n2nc3ccccc3n2)c2ccccc12.O=C(O)c1ccccn1.[Ir]
• InChI: InChI=1S/2C17H12N3O.C6H5NO2.Ir/c2*1-21-17-11-10-16(12-6-2-3-7-13(12)17)20-18-14-8-4-5-9-15(14)19-20;8-6(9)5-3-1-2-4-7-5;/h2*2-9,11H,1H3;1-4H,(H,8,9);/q2*-1
• InChIKey: KRSGTJFCAIQNIY-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 130.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.93
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of iridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);pyridine-2-carboxylic acid?

The IUPAC name of iridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);pyridine-2-carboxylic acid (CID 161485490) is iridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);pyridine-2-carboxylic acid.

What is the SMILES notation for iridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);pyridine-2-carboxylic acid?

The canonical SMILES for iridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);pyridine-2-carboxylic acid is COc1c[c-]c(-n2nc3ccccc3n2)c2ccccc12.COc1c[c-]c(-n2nc3ccccc3n2)c2ccccc12.O=C(O)c1ccccn1.[Ir].

What is the InChIKey of iridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);pyridine-2-carboxylic acid?

The InChIKey is KRSGTJFCAIQNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H12N3O.C6H5NO2.Ir/c2*1-21-17-11-10-16(12-6-2-3-7-13(12)17)20-18-14-8-4-5-9-15(14)19-20;8-6(9)5-3-1-2-4-7-5;/h2*2-9,11H,1H3;1-4H,(H,8,9);/q2*-1;;.

What are the key properties of iridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);pyridine-2-carboxylic acid?

iridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);pyridine-2-carboxylic acid has a molecular weight of 863.93 g/mol, XLogP of 7.54, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);pyridine-2-carboxylic acid is sourced from PubChem (CID 161485490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).