bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;methyl 4-[6-[5-(4-methoxycarbonylphenyl)-2-pyridinyl]-3-pyridinyl]benzoate

C50H30F10IrN4O4-2 — CID 169055346

About bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;methyl 4-[6-[5-(4-methoxycarbonylphenyl)-2-pyridinyl]-3-pyridinyl]benzoate

bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;methyl 4-[6-[5-(4-methoxycarbonylphenyl)-2-pyridinyl]-3-pyridinyl]benzoate (PubChem CID 169055346) has the molecular formula C50H30F10IrN4O4-2 and a molecular weight of 1133.01 g/mol. Its IUPAC name is bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;methyl 4-[6-[5-(4-methoxycarbonylphenyl)-2-pyridinyl]-3-pyridinyl]benzoate.

Molecular Properties

• Compound Name: bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;methyl 4-[6-[5-(4-methoxycarbonylphenyl)-2-pyridinyl]-3-pyridinyl]benzoate
• PubChem CID: 169055346
• Molecular Formula: C50H30F10IrN4O4-2
• Molecular Weight: 1133.01 g/mol
• Exact Mass: 1133.17
• IUPAC Name: bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;methyl 4-[6-[5-(4-methoxycarbonylphenyl)-2-pyridinyl]-3-pyridinyl]benzoate
• SMILES: COC(=O)c1ccc(-c2ccc(-c3ccc(-c4ccc(C(=O)OC)cc4)cn3)nc2)cc1.Fc1c[c-]c(-c2ccc(C(F)(F)F)cn2)c(F)c1.Fc1c[c-]c(-c2ccc(C(F)(F)F)cn2)c(F)c1.[Ir]
• InChI: InChI=1S/C26H20N2O4.2C12H5F5N.Ir/c1-31-25(29)19-7-3-17(4-8-19)21-11-13-23(27-15-21)24-14-12-22(16-28-24)18-5-9-20(10-6-18)26(30)32-2;2*13-8-2-3-9(10(14)5-8)11-4-1-7(6-18-11)12(15,16)17;/h3-16H,1-2H3;2*1-2,4-6H;/q;2*-1
• InChIKey: PJGULBNVKILRDZ-UHFFFAOYSA-N
• XLogP: 12.74
• TPSA: 104.16 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1133.01
LogP ≤ 5	12.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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);iridium;methyl 4-[6-[5-(4-methoxycarbonylphenyl)-2-pyridinyl]-3-pyridinyl]benzoate?

The IUPAC name of bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;methyl 4-[6-[5-(4-methoxycarbonylphenyl)-2-pyridinyl]-3-pyridinyl]benzoate (CID 169055346) is bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;methyl 4-[6-[5-(4-methoxycarbonylphenyl)-2-pyridinyl]-3-pyridinyl]benzoate.

What is the SMILES notation for bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;methyl 4-[6-[5-(4-methoxycarbonylphenyl)-2-pyridinyl]-3-pyridinyl]benzoate?

The canonical SMILES for bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;methyl 4-[6-[5-(4-methoxycarbonylphenyl)-2-pyridinyl]-3-pyridinyl]benzoate is COC(=O)c1ccc(-c2ccc(-c3ccc(-c4ccc(C(=O)OC)cc4)cn3)nc2)cc1.Fc1c[c-]c(-c2ccc(C(F)(F)F)cn2)c(F)c1.Fc1c[c-]c(-c2ccc(C(F)(F)F)cn2)c(F)c1.[Ir].

What is the InChIKey of bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;methyl 4-[6-[5-(4-methoxycarbonylphenyl)-2-pyridinyl]-3-pyridinyl]benzoate?

The InChIKey is PJGULBNVKILRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O4.2C12H5F5N.Ir/c1-31-25(29)19-7-3-17(4-8-19)21-11-13-23(27-15-21)24-14-12-22(16-28-24)18-5-9-20(10-6-18)26(30)32-2;2*13-8-2-3-9(10(14)5-8)11-4-1-7(6-18-11)12(15,16)17;/h3-16H,1-2H3;2*1-2,4-6H;/q;2*-1;.

What are the key properties of bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;methyl 4-[6-[5-(4-methoxycarbonylphenyl)-2-pyridinyl]-3-pyridinyl]benzoate?

bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;methyl 4-[6-[5-(4-methoxycarbonylphenyl)-2-pyridinyl]-3-pyridinyl]benzoate has a molecular weight of 1133.01 g/mol, XLogP of 12.74, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;methyl 4-[6-[5-(4-methoxycarbonylphenyl)-2-pyridinyl]-3-pyridinyl]benzoate is sourced from PubChem (CID 169055346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).