11,11-dimethyl-6-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)indeno[1,2-c]quinoline;iridium;pyridine-2-carboxylic acid

C37H31IrN2O2- — CID 167354719

About 11,11-dimethyl-6-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)indeno[1,2-c]quinoline;iridium;pyridine-2-carboxylic acid

11,11-dimethyl-6-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)indeno[1,2-c]quinoline;iridium;pyridine-2-carboxylic acid (PubChem CID 167354719) has the molecular formula C37H31IrN2O2- and a molecular weight of 727.88 g/mol. Its IUPAC name is 11,11-dimethyl-6-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)indeno[1,2-c]quinoline;iridium;pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 11,11-dimethyl-6-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)indeno[1,2-c]quinoline;iridium;pyridine-2-carboxylic acid
• PubChem CID: 167354719
• Molecular Formula: C37H31IrN2O2-
• Molecular Weight: 727.88 g/mol
• Exact Mass: 728.20
• IUPAC Name: 11,11-dimethyl-6-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)indeno[1,2-c]quinoline;iridium;pyridine-2-carboxylic acid
• SMILES: CC(C)c1cc(-c2nc3ccccc3c3c2-c2ccccc2C3(C)C)[c-]c2ccccc12.O=C(O)c1ccccn1.[Ir]
• InChI: InChI=1S/C31H26N.C6H5NO2.Ir/c1-19(2)25-18-21(17-20-11-5-6-12-22(20)25)30-28-23-13-7-9-15-26(23)31(3,4)29(28)24-14-8-10-16-27(24)32-30;8-6(9)5-3-1-2-4-7-5;/h5-16,18-19H,1-4H3;1-4H,(H,8,9);/q-1
• InChIKey: LGWHXPXSWMEADM-UHFFFAOYSA-N
• XLogP: 9.06
• TPSA: 63.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.88
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	1
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 11,11-dimethyl-6-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)indeno[1,2-c]quinoline;iridium;pyridine-2-carboxylic acid?

The IUPAC name of 11,11-dimethyl-6-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)indeno[1,2-c]quinoline;iridium;pyridine-2-carboxylic acid (CID 167354719) is 11,11-dimethyl-6-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)indeno[1,2-c]quinoline;iridium;pyridine-2-carboxylic acid.

What is the SMILES notation for 11,11-dimethyl-6-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)indeno[1,2-c]quinoline;iridium;pyridine-2-carboxylic acid?

The canonical SMILES for 11,11-dimethyl-6-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)indeno[1,2-c]quinoline;iridium;pyridine-2-carboxylic acid is CC(C)c1cc(-c2nc3ccccc3c3c2-c2ccccc2C3(C)C)[c-]c2ccccc12.O=C(O)c1ccccn1.[Ir].

What is the InChIKey of 11,11-dimethyl-6-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)indeno[1,2-c]quinoline;iridium;pyridine-2-carboxylic acid?

The InChIKey is LGWHXPXSWMEADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N.C6H5NO2.Ir/c1-19(2)25-18-21(17-20-11-5-6-12-22(20)25)30-28-23-13-7-9-15-26(23)31(3,4)29(28)24-14-8-10-16-27(24)32-30;8-6(9)5-3-1-2-4-7-5;/h5-16,18-19H,1-4H3;1-4H,(H,8,9);/q-1;;.

What are the key properties of 11,11-dimethyl-6-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)indeno[1,2-c]quinoline;iridium;pyridine-2-carboxylic acid?

11,11-dimethyl-6-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)indeno[1,2-c]quinoline;iridium;pyridine-2-carboxylic acid has a molecular weight of 727.88 g/mol, XLogP of 9.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11,11-dimethyl-6-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)indeno[1,2-c]quinoline;iridium;pyridine-2-carboxylic acid is sourced from PubChem (CID 167354719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).