5-butylpyridine-2-carboxylic acid;5-decyl-2-(2,4-difluorobenzene-6-id-1-yl)pyrimidine;iridium

C30H38F2IrN3O2- — CID 140591475

About 5-butylpyridine-2-carboxylic acid;5-decyl-2-(2,4-difluorobenzene-6-id-1-yl)pyrimidine;iridium

5-butylpyridine-2-carboxylic acid;5-decyl-2-(2,4-difluorobenzene-6-id-1-yl)pyrimidine;iridium (PubChem CID 140591475) has the molecular formula C30H38F2IrN3O2- and a molecular weight of 702.87 g/mol. Its IUPAC name is 5-butylpyridine-2-carboxylic acid;5-decyl-2-(2,4-difluorobenzene-6-id-1-yl)pyrimidine;iridium.

Molecular Properties

• Compound Name: 5-butylpyridine-2-carboxylic acid;5-decyl-2-(2,4-difluorobenzene-6-id-1-yl)pyrimidine;iridium
• PubChem CID: 140591475
• Molecular Formula: C30H38F2IrN3O2-
• Molecular Weight: 702.87 g/mol
• Exact Mass: 703.26
• IUPAC Name: 5-butylpyridine-2-carboxylic acid;5-decyl-2-(2,4-difluorobenzene-6-id-1-yl)pyrimidine;iridium
• SMILES: CCCCCCCCCCc1cnc(-c2[c-]cc(F)cc2F)nc1.CCCCc1ccc(C(=O)O)nc1.[Ir]
• InChI: InChI=1S/C20H25F2N2.C10H13NO2.Ir/c1-2-3-4-5-6-7-8-9-10-16-14-23-20(24-15-16)18-12-11-17(21)13-19(18)22;1-2-3-4-8-5-6-9(10(12)13)11-7-8;/h11,13-15H,2-10H2,1H3;5-7H,2-4H2,1H3,(H,12,13);/q-1
• InChIKey: DIZKMAHDFAMPFA-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 75.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.87
LogP ≤ 5	8.03
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 5-butylpyridine-2-carboxylic acid;5-decyl-2-(2,4-difluorobenzene-6-id-1-yl)pyrimidine;iridium?

The IUPAC name of 5-butylpyridine-2-carboxylic acid;5-decyl-2-(2,4-difluorobenzene-6-id-1-yl)pyrimidine;iridium (CID 140591475) is 5-butylpyridine-2-carboxylic acid;5-decyl-2-(2,4-difluorobenzene-6-id-1-yl)pyrimidine;iridium.

What is the SMILES notation for 5-butylpyridine-2-carboxylic acid;5-decyl-2-(2,4-difluorobenzene-6-id-1-yl)pyrimidine;iridium?

The canonical SMILES for 5-butylpyridine-2-carboxylic acid;5-decyl-2-(2,4-difluorobenzene-6-id-1-yl)pyrimidine;iridium is CCCCCCCCCCc1cnc(-c2[c-]cc(F)cc2F)nc1.CCCCc1ccc(C(=O)O)nc1.[Ir].

What is the InChIKey of 5-butylpyridine-2-carboxylic acid;5-decyl-2-(2,4-difluorobenzene-6-id-1-yl)pyrimidine;iridium?

The InChIKey is DIZKMAHDFAMPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N2.C10H13NO2.Ir/c1-2-3-4-5-6-7-8-9-10-16-14-23-20(24-15-16)18-12-11-17(21)13-19(18)22;1-2-3-4-8-5-6-9(10(12)13)11-7-8;/h11,13-15H,2-10H2,1H3;5-7H,2-4H2,1H3,(H,12,13);/q-1;;.

What are the key properties of 5-butylpyridine-2-carboxylic acid;5-decyl-2-(2,4-difluorobenzene-6-id-1-yl)pyrimidine;iridium?

5-butylpyridine-2-carboxylic acid;5-decyl-2-(2,4-difluorobenzene-6-id-1-yl)pyrimidine;iridium has a molecular weight of 702.87 g/mol, XLogP of 8.03, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butylpyridine-2-carboxylic acid;5-decyl-2-(2,4-difluorobenzene-6-id-1-yl)pyrimidine;iridium is sourced from PubChem (CID 140591475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).