2-(9,9-diethyl-2H-xanthen-2-id-1-yl)pyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid

C₃₂H₃₃IrN₂O₃- — CID 153432898

About 2-(9,9-diethyl-2H-xanthen-2-id-1-yl)pyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid

2-(9,9-diethyl-2H-xanthen-2-id-1-yl)pyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid (PubChem CID 153432898) has the molecular formula C₃₂H₃₃IrN₂O₃- and a molecular weight of 685.84 g/mol. Its IUPAC name is 2-(9,9-diethyl-2H-xanthen-2-id-1-yl)pyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-(9,9-diethyl-2H-xanthen-2-id-1-yl)pyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid
• PubChem CID: 153432898
• Molecular Formula: C₃₂H₃₃IrN₂O₃-
• Molecular Weight: 685.84 g/mol
• Exact Mass: 686.21
• IUPAC Name: 2-(9,9-diethyl-2H-xanthen-2-id-1-yl)pyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid
• SMILES: CCC1(CC)c2ccccc2Oc2cc[c-]c(-c3ccccn3)c21.Cc1nc(C(=O)O)c(C)c(C)c1C.[Ir]
• InChI: InChI=1S/C22H20NO.C10H13NO2.Ir/c1-3-22(4-2)17-11-5-6-13-19(17)24-20-14-9-10-16(21(20)22)18-12-7-8-15-23-18;1-5-6(2)8(4)11-9(7(5)3)10(12)13;/h5-9,11-15H,3-4H2,1-2H3;1-4H3,(H,12,13);/q-1
• InChIKey: GFHVUNPDOKJOGE-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 72.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.84
LogP ≤ 5	7.77
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 2-(9,9-diethyl-2H-xanthen-2-id-1-yl)pyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid?

The IUPAC name of 2-(9,9-diethyl-2H-xanthen-2-id-1-yl)pyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid (CID 153432898) is 2-(9,9-diethyl-2H-xanthen-2-id-1-yl)pyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid.

What is the SMILES notation for 2-(9,9-diethyl-2H-xanthen-2-id-1-yl)pyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid?

The canonical SMILES for 2-(9,9-diethyl-2H-xanthen-2-id-1-yl)pyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid is CCC1(CC)c2ccccc2Oc2cc[c-]c(-c3ccccn3)c21.Cc1nc(C(=O)O)c(C)c(C)c1C.[Ir].

What is the InChIKey of 2-(9,9-diethyl-2H-xanthen-2-id-1-yl)pyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid?

The InChIKey is GFHVUNPDOKJOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20NO.C10H13NO2.Ir/c1-3-22(4-2)17-11-5-6-13-19(17)24-20-14-9-10-16(21(20)22)18-12-7-8-15-23-18;1-5-6(2)8(4)11-9(7(5)3)10(12)13;/h5-9,11-15H,3-4H2,1-2H3;1-4H3,(H,12,13);/q-1;;.

What are the key properties of 2-(9,9-diethyl-2H-xanthen-2-id-1-yl)pyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid?

2-(9,9-diethyl-2H-xanthen-2-id-1-yl)pyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid has a molecular weight of 685.84 g/mol, XLogP of 7.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9,9-diethyl-2H-xanthen-2-id-1-yl)pyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid is sourced from PubChem (CID 153432898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153432898 — identifiers, structure, computed properties (public domain)

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