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

C29H19F5IrN9OS-5 — CID 155645277

About 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;2,6-difluoro-3-[[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]sulfanyl-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-[3-(trifluoromethyl)pyrazol-1-id-5-yl]sulfanyl-2-pyridinyl]oxy]-4H-pyridin-4-ide;iridium (PubChem CID 155645277) has the molecular formula C29H19F5IrN9OS-5 and a molecular weight of 828.81 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-[3-(trifluoromethyl)pyrazol-1-id-5-yl]sulfanyl-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-[3-(trifluoromethyl)pyrazol-1-id-5-yl]sulfanyl-2-pyridinyl]oxy]-4H-pyridin-4-ide;iridium
• PubChem CID: 155645277
• Molecular Formula: C29H19F5IrN9OS-5
• Molecular Weight: 828.81 g/mol
• Exact Mass: 829.10
• IUPAC Name: 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;2,6-difluoro-3-[[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]sulfanyl-2-pyridinyl]oxy]-4H-pyridin-4-ide;iridium
• SMILES: CN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C#N)c2)[CH-]1.Fc1c[c-]c(Oc2cccc(Sc3cc(C(F)(F)F)n[n-]3)n2)c(F)n1.[Ir]
• InChI: InChI=1S/C15H14N5.C14H5F5N4OS.Ir/c1-17-3-5-19(11-17)14-7-13(10-16)8-15(9-14)20-6-4-18(2)12-20;15-9-5-4-7(13(16)20-9)24-10-2-1-3-11(21-10)25-12-6-8(22-23-12)14(17,18)19;/h3-8,11-12H,1-2H3;1-3,5-6H;/q-3;-2
• InChIKey: DVVDHISQJGXMBY-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 98.75 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.81
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-[3-(trifluoromethyl)pyrazol-1-id-5-yl]sulfanyl-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-[3-(trifluoromethyl)pyrazol-1-id-5-yl]sulfanyl-2-pyridinyl]oxy]-4H-pyridin-4-ide;iridium (CID 155645277) is 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;2,6-difluoro-3-[[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]sulfanyl-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-[3-(trifluoromethyl)pyrazol-1-id-5-yl]sulfanyl-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-[3-(trifluoromethyl)pyrazol-1-id-5-yl]sulfanyl-2-pyridinyl]oxy]-4H-pyridin-4-ide;iridium is CN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C#N)c2)[CH-]1.Fc1c[c-]c(Oc2cccc(Sc3cc(C(F)(F)F)n[n-]3)n2)c(F)n1.[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-[3-(trifluoromethyl)pyrazol-1-id-5-yl]sulfanyl-2-pyridinyl]oxy]-4H-pyridin-4-ide;iridium?

The InChIKey is DVVDHISQJGXMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N5.C14H5F5N4OS.Ir/c1-17-3-5-19(11-17)14-7-13(10-16)8-15(9-14)20-6-4-18(2)12-20;15-9-5-4-7(13(16)20-9)24-10-2-1-3-11(21-10)25-12-6-8(22-23-12)14(17,18)19;/h3-8,11-12H,1-2H3;1-3,5-6H;/q-3;-2;.

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-[3-(trifluoromethyl)pyrazol-1-id-5-yl]sulfanyl-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-[3-(trifluoromethyl)pyrazol-1-id-5-yl]sulfanyl-2-pyridinyl]oxy]-4H-pyridin-4-ide;iridium has a molecular weight of 828.81 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 10 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-[3-(trifluoromethyl)pyrazol-1-id-5-yl]sulfanyl-2-pyridinyl]oxy]-4H-pyridin-4-ide;iridium is sourced from PubChem (CID 155645277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).