bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine-4-carboxylic acid);iridium;2-[2-[2-[2-[2-[4-(2-methoxypropan-2-yl)-2-pyridinyl]-4-pyridinyl]propan-2-yloxy]ethoxy]ethoxy]ethanol

C49H44F10IrN4O9-2 — CID 171721150

About bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine-4-carboxylic acid);iridium;2-[2-[2-[2-[2-[4-(2-methoxypropan-2-yl)-2-pyridinyl]-4-pyridinyl]propan-2-yloxy]ethoxy]ethoxy]ethanol

bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine-4-carboxylic acid);iridium;2-[2-[2-[2-[2-[4-(2-methoxypropan-2-yl)-2-pyridinyl]-4-pyridinyl]propan-2-yloxy]ethoxy]ethoxy]ethanol (PubChem CID 171721150) has the molecular formula C49H44F10IrN4O9-2 and a molecular weight of 1215.11 g/mol. Its IUPAC name is bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine-4-carboxylic acid);iridium;2-[2-[2-[2-[2-[4-(2-methoxypropan-2-yl)-2-pyridinyl]-4-pyridinyl]propan-2-yloxy]ethoxy]ethoxy]ethanol.

Molecular Properties

• Compound Name: bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine-4-carboxylic acid);iridium;2-[2-[2-[2-[2-[4-(2-methoxypropan-2-yl)-2-pyridinyl]-4-pyridinyl]propan-2-yloxy]ethoxy]ethoxy]ethanol
• PubChem CID: 171721150
• Molecular Formula: C49H44F10IrN4O9-2
• Molecular Weight: 1215.11 g/mol
• Exact Mass: 1215.26
• IUPAC Name: bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine-4-carboxylic acid);iridium;2-[2-[2-[2-[2-[4-(2-methoxypropan-2-yl)-2-pyridinyl]-4-pyridinyl]propan-2-yloxy]ethoxy]ethoxy]ethanol
• SMILES: COC(C)(C)c1ccnc(-c2cc(C(C)(C)OCCOCCOCCO)ccn2)c1.O=C(O)c1cc(-c2[c-]cc(F)cc2F)ncc1C(F)(F)F.O=C(O)c1cc(-c2[c-]cc(F)cc2F)ncc1C(F)(F)F.[Ir]
• InChI: InChI=1S/C23H34N2O5.2C13H5F5NO2.Ir/c1-22(2,27-5)18-6-8-24-20(16-18)21-17-19(7-9-25-21)23(3,4)30-15-14-29-13-12-28-11-10-26;2*14-6-1-2-7(10(15)3-6)11-4-8(12(20)21)9(5-19-11)13(16,17)18;/h6-9,16-17,26H,10-15H2,1-5H3;2*1,3-5H,(H,20,21);/q;2*-1
• InChIKey: ACVOIOBOWNQLPV-UHFFFAOYSA-N
• XLogP: 10.39
• TPSA: 183.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1215.11
LogP ≤ 5	10.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine-4-carboxylic acid);iridium;2-[2-[2-[2-[2-[4-(2-methoxypropan-2-yl)-2-pyridinyl]-4-pyridinyl]propan-2-yloxy]ethoxy]ethoxy]ethanol?

The IUPAC name of bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine-4-carboxylic acid);iridium;2-[2-[2-[2-[2-[4-(2-methoxypropan-2-yl)-2-pyridinyl]-4-pyridinyl]propan-2-yloxy]ethoxy]ethoxy]ethanol (CID 171721150) is bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine-4-carboxylic acid);iridium;2-[2-[2-[2-[2-[4-(2-methoxypropan-2-yl)-2-pyridinyl]-4-pyridinyl]propan-2-yloxy]ethoxy]ethoxy]ethanol.

What is the SMILES notation for bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine-4-carboxylic acid);iridium;2-[2-[2-[2-[2-[4-(2-methoxypropan-2-yl)-2-pyridinyl]-4-pyridinyl]propan-2-yloxy]ethoxy]ethoxy]ethanol?

The canonical SMILES for bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine-4-carboxylic acid);iridium;2-[2-[2-[2-[2-[4-(2-methoxypropan-2-yl)-2-pyridinyl]-4-pyridinyl]propan-2-yloxy]ethoxy]ethoxy]ethanol is COC(C)(C)c1ccnc(-c2cc(C(C)(C)OCCOCCOCCO)ccn2)c1.O=C(O)c1cc(-c2[c-]cc(F)cc2F)ncc1C(F)(F)F.O=C(O)c1cc(-c2[c-]cc(F)cc2F)ncc1C(F)(F)F.[Ir].

What is the InChIKey of bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine-4-carboxylic acid);iridium;2-[2-[2-[2-[2-[4-(2-methoxypropan-2-yl)-2-pyridinyl]-4-pyridinyl]propan-2-yloxy]ethoxy]ethoxy]ethanol?

The InChIKey is ACVOIOBOWNQLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O5.2C13H5F5NO2.Ir/c1-22(2,27-5)18-6-8-24-20(16-18)21-17-19(7-9-25-21)23(3,4)30-15-14-29-13-12-28-11-10-26;2*14-6-1-2-7(10(15)3-6)11-4-8(12(20)21)9(5-19-11)13(16,17)18;/h6-9,16-17,26H,10-15H2,1-5H3;2*1,3-5H,(H,20,21);/q;2*-1;.

What are the key properties of bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine-4-carboxylic acid);iridium;2-[2-[2-[2-[2-[4-(2-methoxypropan-2-yl)-2-pyridinyl]-4-pyridinyl]propan-2-yloxy]ethoxy]ethoxy]ethanol?

bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine-4-carboxylic acid);iridium;2-[2-[2-[2-[2-[4-(2-methoxypropan-2-yl)-2-pyridinyl]-4-pyridinyl]propan-2-yloxy]ethoxy]ethoxy]ethanol has a molecular weight of 1215.11 g/mol, XLogP of 10.39, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine-4-carboxylic acid);iridium;2-[2-[2-[2-[2-[4-(2-methoxypropan-2-yl)-2-pyridinyl]-4-pyridinyl]propan-2-yloxy]ethoxy]ethoxy]ethanol is sourced from PubChem (CID 171721150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).