3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;2,6-difluoro-3-[[6-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]propan-2-yl]-2-pyridinyl]oxy]-4H-pyridin-4-ide;iridium

C₃₂H₂₅F₅IrN₉O-5 — CID 155645242

About 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;2,6-difluoro-3-[[6-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]propan-2-yl]-2-pyridinyl]oxy]-4H-pyridin-4-ide;iridium

3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;2,6-difluoro-3-[[6-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]propan-2-yl]-2-pyridinyl]oxy]-4H-pyridin-4-ide;iridium (PubChem CID 155645242) has the molecular formula C₃₂H₂₅F₅IrN₉O-5 and a molecular weight of 838.82 g/mol. Its IUPAC name is 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;2,6-difluoro-3-[[6-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]propan-2-yl]-2-pyridinyl]oxy]-4H-pyridin-4-ide;iridium.

Molecular Properties

• Compound Name: 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;2,6-difluoro-3-[[6-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]propan-2-yl]-2-pyridinyl]oxy]-4H-pyridin-4-ide;iridium
• PubChem CID: 155645242
• Molecular Formula: C₃₂H₂₅F₅IrN₉O-5
• Molecular Weight: 838.82 g/mol
• Exact Mass: 839.18
• IUPAC Name: 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;2,6-difluoro-3-[[6-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]propan-2-yl]-2-pyridinyl]oxy]-4H-pyridin-4-ide;iridium
• SMILES: CC(C)(c1cccc(Oc2[c-]cc(F)nc2F)n1)c1cc(C(F)(F)F)n[n-]1.CN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C#N)c2)[CH-]1.[Ir]
• InChI: InChI=1S/C17H11F5N4O.C15H14N5.Ir/c1-16(2,11-8-12(26-25-11)17(20,21)22)10-4-3-5-14(23-10)27-9-6-7-13(18)24-15(9)19;1-17-3-5-19(11-17)14-7-13(10-16)8-15(9-14)20-6-4-18(2)12-20;/h3-5,7-8H,1-2H3;3-8,11-12H,1-2H3;/q-2;-3
• InChIKey: KQJFRPMTCQLPML-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 98.75 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.82
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;2,6-difluoro-3-[[6-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]propan-2-yl]-2-pyridinyl]oxy]-4H-pyridin-4-ide;iridium?

The IUPAC name of 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;2,6-difluoro-3-[[6-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]propan-2-yl]-2-pyridinyl]oxy]-4H-pyridin-4-ide;iridium (CID 155645242) is 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;2,6-difluoro-3-[[6-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]propan-2-yl]-2-pyridinyl]oxy]-4H-pyridin-4-ide;iridium.

What is the SMILES notation for 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;2,6-difluoro-3-[[6-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]propan-2-yl]-2-pyridinyl]oxy]-4H-pyridin-4-ide;iridium?

The canonical SMILES for 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;2,6-difluoro-3-[[6-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]propan-2-yl]-2-pyridinyl]oxy]-4H-pyridin-4-ide;iridium is CC(C)(c1cccc(Oc2[c-]cc(F)nc2F)n1)c1cc(C(F)(F)F)n[n-]1.CN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C#N)c2)[CH-]1.[Ir].

What is the InChIKey of 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;2,6-difluoro-3-[[6-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]propan-2-yl]-2-pyridinyl]oxy]-4H-pyridin-4-ide;iridium?

The InChIKey is KQJFRPMTCQLPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F5N4O.C15H14N5.Ir/c1-16(2,11-8-12(26-25-11)17(20,21)22)10-4-3-5-14(23-10)27-9-6-7-13(18)24-15(9)19;1-17-3-5-19(11-17)14-7-13(10-16)8-15(9-14)20-6-4-18(2)12-20;/h3-5,7-8H,1-2H3;3-8,11-12H,1-2H3;/q-2;-3;.

What are the key properties of 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;2,6-difluoro-3-[[6-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]propan-2-yl]-2-pyridinyl]oxy]-4H-pyridin-4-ide;iridium?

3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;2,6-difluoro-3-[[6-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]propan-2-yl]-2-pyridinyl]oxy]-4H-pyridin-4-ide;iridium has a molecular weight of 838.82 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;2,6-difluoro-3-[[6-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]propan-2-yl]-2-pyridinyl]oxy]-4H-pyridin-4-ide;iridium is sourced from PubChem (CID 155645242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155645242 — identifiers, structure, computed properties (public domain)

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