iridium;bis(9-[2-(2-methoxyethoxy)ethyl]-3-quinolin-2-yl-2H-carbazol-2-ide);pyridine-2-carboxylic acid;hydrate

C58H53IrN5O7-2 — CID 139253813

About iridium;bis(9-[2-(2-methoxyethoxy)ethyl]-3-quinolin-2-yl-2H-carbazol-2-ide);pyridine-2-carboxylic acid;hydrate

iridium;bis(9-[2-(2-methoxyethoxy)ethyl]-3-quinolin-2-yl-2H-carbazol-2-ide);pyridine-2-carboxylic acid;hydrate (PubChem CID 139253813) has the molecular formula C58H53IrN5O7-2 and a molecular weight of 1124.31 g/mol. Its IUPAC name is iridium;bis(9-[2-(2-methoxyethoxy)ethyl]-3-quinolin-2-yl-2H-carbazol-2-ide);pyridine-2-carboxylic acid;hydrate.

Molecular Properties

• Compound Name: iridium;bis(9-[2-(2-methoxyethoxy)ethyl]-3-quinolin-2-yl-2H-carbazol-2-ide);pyridine-2-carboxylic acid;hydrate
• PubChem CID: 139253813
• Molecular Formula: C58H53IrN5O7-2
• Molecular Weight: 1124.31 g/mol
• Exact Mass: 1124.36
• IUPAC Name: iridium;bis(9-[2-(2-methoxyethoxy)ethyl]-3-quinolin-2-yl-2H-carbazol-2-ide);pyridine-2-carboxylic acid;hydrate
• SMILES: COCCOCCn1c2c[c-]c(-c3ccc4ccccc4n3)cc2c2ccccc21.COCCOCCn1c2c[c-]c(-c3ccc4ccccc4n3)cc2c2ccccc21.O.O=C(O)c1ccccn1.[Ir]
• InChI: InChI=1S/2C26H23N2O2.C6H5NO2.Ir.H2O/c2*1-29-16-17-30-15-14-28-25-9-5-3-7-21(25)22-18-20(11-13-26(22)28)24-12-10-19-6-2-4-8-23(19)27-24;8-6(9)5-3-1-2-4-7-5;;/h2*2-10,12-13,18H,14-17H2,1H3;1-4H,(H,8,9);;1H2/q2*-1
• InChIKey: LPPWOZSMYULKQI-UHFFFAOYSA-N
• XLogP: 10.90
• TPSA: 154.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1124.31
LogP ≤ 5	10.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iridium;bis(9-[2-(2-methoxyethoxy)ethyl]-3-quinolin-2-yl-2H-carbazol-2-ide);pyridine-2-carboxylic acid;hydrate?

The IUPAC name of iridium;bis(9-[2-(2-methoxyethoxy)ethyl]-3-quinolin-2-yl-2H-carbazol-2-ide);pyridine-2-carboxylic acid;hydrate (CID 139253813) is iridium;bis(9-[2-(2-methoxyethoxy)ethyl]-3-quinolin-2-yl-2H-carbazol-2-ide);pyridine-2-carboxylic acid;hydrate.

What is the SMILES notation for iridium;bis(9-[2-(2-methoxyethoxy)ethyl]-3-quinolin-2-yl-2H-carbazol-2-ide);pyridine-2-carboxylic acid;hydrate?

The canonical SMILES for iridium;bis(9-[2-(2-methoxyethoxy)ethyl]-3-quinolin-2-yl-2H-carbazol-2-ide);pyridine-2-carboxylic acid;hydrate is COCCOCCn1c2c[c-]c(-c3ccc4ccccc4n3)cc2c2ccccc21.COCCOCCn1c2c[c-]c(-c3ccc4ccccc4n3)cc2c2ccccc21.O.O=C(O)c1ccccn1.[Ir].

What is the InChIKey of iridium;bis(9-[2-(2-methoxyethoxy)ethyl]-3-quinolin-2-yl-2H-carbazol-2-ide);pyridine-2-carboxylic acid;hydrate?

The InChIKey is LPPWOZSMYULKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H23N2O2.C6H5NO2.Ir.H2O/c2*1-29-16-17-30-15-14-28-25-9-5-3-7-21(25)22-18-20(11-13-26(22)28)24-12-10-19-6-2-4-8-23(19)27-24;8-6(9)5-3-1-2-4-7-5;;/h2*2-10,12-13,18H,14-17H2,1H3;1-4H,(H,8,9);;1H2/q2*-1;;;.

What are the key properties of iridium;bis(9-[2-(2-methoxyethoxy)ethyl]-3-quinolin-2-yl-2H-carbazol-2-ide);pyridine-2-carboxylic acid;hydrate?

iridium;bis(9-[2-(2-methoxyethoxy)ethyl]-3-quinolin-2-yl-2H-carbazol-2-ide);pyridine-2-carboxylic acid;hydrate has a molecular weight of 1124.31 g/mol, XLogP of 10.90, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;bis(9-[2-(2-methoxyethoxy)ethyl]-3-quinolin-2-yl-2H-carbazol-2-ide);pyridine-2-carboxylic acid;hydrate is sourced from PubChem (CID 139253813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).