iridium;6-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[3,2-c]quinoline;pyridine-2-carboxylic acid

C34H25IrN2O3- — CID 167354755

About iridium;6-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[3,2-c]quinoline;pyridine-2-carboxylic acid

iridium;6-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[3,2-c]quinoline;pyridine-2-carboxylic acid (PubChem CID 167354755) has the molecular formula C34H25IrN2O3- and a molecular weight of 701.80 g/mol. Its IUPAC name is iridium;6-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[3,2-c]quinoline;pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: iridium;6-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[3,2-c]quinoline;pyridine-2-carboxylic acid
• PubChem CID: 167354755
• Molecular Formula: C34H25IrN2O3-
• Molecular Weight: 701.80 g/mol
• Exact Mass: 702.15
• IUPAC Name: iridium;6-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[3,2-c]quinoline;pyridine-2-carboxylic acid
• SMILES: CC(C)c1cc(-c2nc3ccccc3c3oc4ccccc4c23)[c-]c2ccccc12.O=C(O)c1ccccn1.[Ir]
• InChI: InChI=1S/C28H20NO.C6H5NO2.Ir/c1-17(2)23-16-19(15-18-9-3-4-10-20(18)23)27-26-22-12-6-8-14-25(22)30-28(26)21-11-5-7-13-24(21)29-27;8-6(9)5-3-1-2-4-7-5;/h3-14,16-17H,1-2H3;1-4H,(H,8,9);/q-1
• InChIKey: JYZDMGDZMRCLJY-UHFFFAOYSA-N
• XLogP: 8.66
• TPSA: 76.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.80
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	1
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 iridium;6-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[3,2-c]quinoline;pyridine-2-carboxylic acid?

The IUPAC name of iridium;6-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[3,2-c]quinoline;pyridine-2-carboxylic acid (CID 167354755) is iridium;6-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[3,2-c]quinoline;pyridine-2-carboxylic acid.

What is the SMILES notation for iridium;6-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[3,2-c]quinoline;pyridine-2-carboxylic acid?

The canonical SMILES for iridium;6-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[3,2-c]quinoline;pyridine-2-carboxylic acid is CC(C)c1cc(-c2nc3ccccc3c3oc4ccccc4c23)[c-]c2ccccc12.O=C(O)c1ccccn1.[Ir].

What is the InChIKey of iridium;6-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[3,2-c]quinoline;pyridine-2-carboxylic acid?

The InChIKey is JYZDMGDZMRCLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20NO.C6H5NO2.Ir/c1-17(2)23-16-19(15-18-9-3-4-10-20(18)23)27-26-22-12-6-8-14-25(22)30-28(26)21-11-5-7-13-24(21)29-27;8-6(9)5-3-1-2-4-7-5;/h3-14,16-17H,1-2H3;1-4H,(H,8,9);/q-1;;.

What are the key properties of iridium;6-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[3,2-c]quinoline;pyridine-2-carboxylic acid?

iridium;6-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[3,2-c]quinoline;pyridine-2-carboxylic acid has a molecular weight of 701.80 g/mol, XLogP of 8.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;6-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[3,2-c]quinoline;pyridine-2-carboxylic acid is sourced from PubChem (CID 167354755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).