2-(3-tert-butyl-2,4-difluorobenzene-6-id-1-yl)-5-decylpyrimidine;iridium;pyridine-2-carboxylic acid

C30H38F2IrN3O2- — CID 140591546

About 2-(3-tert-butyl-2,4-difluorobenzene-6-id-1-yl)-5-decylpyrimidine;iridium;pyridine-2-carboxylic acid

2-(3-tert-butyl-2,4-difluorobenzene-6-id-1-yl)-5-decylpyrimidine;iridium;pyridine-2-carboxylic acid (PubChem CID 140591546) has the molecular formula C30H38F2IrN3O2- and a molecular weight of 702.87 g/mol. Its IUPAC name is 2-(3-tert-butyl-2,4-difluorobenzene-6-id-1-yl)-5-decylpyrimidine;iridium;pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-(3-tert-butyl-2,4-difluorobenzene-6-id-1-yl)-5-decylpyrimidine;iridium;pyridine-2-carboxylic acid
• PubChem CID: 140591546
• Molecular Formula: C30H38F2IrN3O2-
• Molecular Weight: 702.87 g/mol
• Exact Mass: 703.26
• IUPAC Name: 2-(3-tert-butyl-2,4-difluorobenzene-6-id-1-yl)-5-decylpyrimidine;iridium;pyridine-2-carboxylic acid
• SMILES: CCCCCCCCCCc1cnc(-c2[c-]cc(F)c(C(C)(C)C)c2F)nc1.O=C(O)c1ccccn1.[Ir]
• InChI: InChI=1S/C24H33F2N2.C6H5NO2.Ir/c1-5-6-7-8-9-10-11-12-13-18-16-27-23(28-17-18)19-14-15-20(25)21(22(19)26)24(2,3)4;8-6(9)5-3-1-2-4-7-5;/h15-17H,5-13H2,1-4H3;1-4H,(H,8,9);/q-1
• InChIKey: GMJCDLAQBUHVQR-UHFFFAOYSA-N
• XLogP: 7.98
• TPSA: 75.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.87
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 2-(3-tert-butyl-2,4-difluorobenzene-6-id-1-yl)-5-decylpyrimidine;iridium;pyridine-2-carboxylic acid?

The IUPAC name of 2-(3-tert-butyl-2,4-difluorobenzene-6-id-1-yl)-5-decylpyrimidine;iridium;pyridine-2-carboxylic acid (CID 140591546) is 2-(3-tert-butyl-2,4-difluorobenzene-6-id-1-yl)-5-decylpyrimidine;iridium;pyridine-2-carboxylic acid.

What is the SMILES notation for 2-(3-tert-butyl-2,4-difluorobenzene-6-id-1-yl)-5-decylpyrimidine;iridium;pyridine-2-carboxylic acid?

The canonical SMILES for 2-(3-tert-butyl-2,4-difluorobenzene-6-id-1-yl)-5-decylpyrimidine;iridium;pyridine-2-carboxylic acid is CCCCCCCCCCc1cnc(-c2[c-]cc(F)c(C(C)(C)C)c2F)nc1.O=C(O)c1ccccn1.[Ir].

What is the InChIKey of 2-(3-tert-butyl-2,4-difluorobenzene-6-id-1-yl)-5-decylpyrimidine;iridium;pyridine-2-carboxylic acid?

The InChIKey is GMJCDLAQBUHVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F2N2.C6H5NO2.Ir/c1-5-6-7-8-9-10-11-12-13-18-16-27-23(28-17-18)19-14-15-20(25)21(22(19)26)24(2,3)4;8-6(9)5-3-1-2-4-7-5;/h15-17H,5-13H2,1-4H3;1-4H,(H,8,9);/q-1;;.

What are the key properties of 2-(3-tert-butyl-2,4-difluorobenzene-6-id-1-yl)-5-decylpyrimidine;iridium;pyridine-2-carboxylic acid?

2-(3-tert-butyl-2,4-difluorobenzene-6-id-1-yl)-5-decylpyrimidine;iridium;pyridine-2-carboxylic acid has a molecular weight of 702.87 g/mol, XLogP of 7.98, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-tert-butyl-2,4-difluorobenzene-6-id-1-yl)-5-decylpyrimidine;iridium;pyridine-2-carboxylic acid is sourced from PubChem (CID 140591546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).