1-[(2,4-difluorobenzene-6-id-1-yl)methyl]-2-methanidylpyrazol-2-ium;1-[(2,4-difluorobenzene-6-id-1-yl)methyl]pyrazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

C29H20F7IrN8-3 — CID 58567821

About 1-[(2,4-difluorobenzene-6-id-1-yl)methyl]-2-methanidylpyrazol-2-ium;1-[(2,4-difluorobenzene-6-id-1-yl)methyl]pyrazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

1-[(2,4-difluorobenzene-6-id-1-yl)methyl]-2-methanidylpyrazol-2-ium;1-[(2,4-difluorobenzene-6-id-1-yl)methyl]pyrazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (PubChem CID 58567821) has the molecular formula C29H20F7IrN8-3 and a molecular weight of 805.74 g/mol. Its IUPAC name is 1-[(2,4-difluorobenzene-6-id-1-yl)methyl]-2-methanidylpyrazol-2-ium;1-[(2,4-difluorobenzene-6-id-1-yl)methyl]pyrazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.

Molecular Properties

• Compound Name: 1-[(2,4-difluorobenzene-6-id-1-yl)methyl]-2-methanidylpyrazol-2-ium;1-[(2,4-difluorobenzene-6-id-1-yl)methyl]pyrazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
• PubChem CID: 58567821
• Molecular Formula: C29H20F7IrN8-3
• Molecular Weight: 805.74 g/mol
• Exact Mass: 806.13
• IUPAC Name: 1-[(2,4-difluorobenzene-6-id-1-yl)methyl]-2-methanidylpyrazol-2-ium;1-[(2,4-difluorobenzene-6-id-1-yl)methyl]pyrazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
• SMILES: FC(F)(F)c1n[n-]c(-c2ccccn2)n1.Fc1c[c-]c(Cn2cccn2)c(F)c1.[CH2-][n+]1cccn1Cc1[c-]cc(F)cc1F.[Ir]
• InChI: InChI=1S/C11H9F2N2.C10H7F2N2.C8H4F3N4.Ir/c1-14-5-2-6-15(14)8-9-3-4-10(12)7-11(9)13;11-9-3-2-8(10(12)6-9)7-14-5-1-4-13-14;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;/h2,4-7H,1,8H2;1,3-6H,7H2;1-4H;/q3*-1
• InChIKey: LNRZKQOULOXQTK-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 79.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.74
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorobenzene-6-id-1-yl)methyl]-2-methanidylpyrazol-2-ium;1-[(2,4-difluorobenzene-6-id-1-yl)methyl]pyrazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

The IUPAC name of 1-[(2,4-difluorobenzene-6-id-1-yl)methyl]-2-methanidylpyrazol-2-ium;1-[(2,4-difluorobenzene-6-id-1-yl)methyl]pyrazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (CID 58567821) is 1-[(2,4-difluorobenzene-6-id-1-yl)methyl]-2-methanidylpyrazol-2-ium;1-[(2,4-difluorobenzene-6-id-1-yl)methyl]pyrazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.

What is the SMILES notation for 1-[(2,4-difluorobenzene-6-id-1-yl)methyl]-2-methanidylpyrazol-2-ium;1-[(2,4-difluorobenzene-6-id-1-yl)methyl]pyrazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

The canonical SMILES for 1-[(2,4-difluorobenzene-6-id-1-yl)methyl]-2-methanidylpyrazol-2-ium;1-[(2,4-difluorobenzene-6-id-1-yl)methyl]pyrazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is FC(F)(F)c1n[n-]c(-c2ccccn2)n1.Fc1c[c-]c(Cn2cccn2)c(F)c1.[CH2-][n+]1cccn1Cc1[c-]cc(F)cc1F.[Ir].

What is the InChIKey of 1-[(2,4-difluorobenzene-6-id-1-yl)methyl]-2-methanidylpyrazol-2-ium;1-[(2,4-difluorobenzene-6-id-1-yl)methyl]pyrazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

The InChIKey is LNRZKQOULOXQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N2.C10H7F2N2.C8H4F3N4.Ir/c1-14-5-2-6-15(14)8-9-3-4-10(12)7-11(9)13;11-9-3-2-8(10(12)6-9)7-14-5-1-4-13-14;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;/h2,4-7H,1,8H2;1,3-6H,7H2;1-4H;/q3*-1;.

What are the key properties of 1-[(2,4-difluorobenzene-6-id-1-yl)methyl]-2-methanidylpyrazol-2-ium;1-[(2,4-difluorobenzene-6-id-1-yl)methyl]pyrazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

1-[(2,4-difluorobenzene-6-id-1-yl)methyl]-2-methanidylpyrazol-2-ium;1-[(2,4-difluorobenzene-6-id-1-yl)methyl]pyrazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine has a molecular weight of 805.74 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,4-difluorobenzene-6-id-1-yl)methyl]-2-methanidylpyrazol-2-ium;1-[(2,4-difluorobenzene-6-id-1-yl)methyl]pyrazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is sourced from PubChem (CID 58567821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).