1-[(2,5-difluorobenzene-6-id-1-yl)methyl]pyrazole;1-[(3,6-difluoro-2-methanidylphenyl)methyl]pyrazole;iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

C30H21F7IrN7 — CID 58567861

About 1-[(2,5-difluorobenzene-6-id-1-yl)methyl]pyrazole;1-[(3,6-difluoro-2-methanidylphenyl)methyl]pyrazole;iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

1-[(2,5-difluorobenzene-6-id-1-yl)methyl]pyrazole;1-[(3,6-difluoro-2-methanidylphenyl)methyl]pyrazole;iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (PubChem CID 58567861) has the molecular formula C30H21F7IrN7 and a molecular weight of 804.75 g/mol. Its IUPAC name is 1-[(2,5-difluorobenzene-6-id-1-yl)methyl]pyrazole;1-[(3,6-difluoro-2-methanidylphenyl)methyl]pyrazole;iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

Molecular Properties

• Compound Name: 1-[(2,5-difluorobenzene-6-id-1-yl)methyl]pyrazole;1-[(3,6-difluoro-2-methanidylphenyl)methyl]pyrazole;iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
• PubChem CID: 58567861
• Molecular Formula: C30H21F7IrN7
• Molecular Weight: 804.75 g/mol
• Exact Mass: 805.14
• IUPAC Name: 1-[(2,5-difluorobenzene-6-id-1-yl)methyl]pyrazole;1-[(3,6-difluoro-2-methanidylphenyl)methyl]pyrazole;iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
• SMILES: FC(F)(F)c1cc(-c2ccccn2)[n-]n1.Fc1[c-]c(Cn2cccn2)c(F)cc1.[CH2-]c1c(F)ccc(F)c1Cn1cccn1.[Ir+3]
• InChI: InChI=1S/C11H9F2N2.C10H7F2N2.C9H5F3N3.Ir/c1-8-9(7-15-6-2-5-14-15)11(13)4-3-10(8)12;11-9-2-3-10(12)8(6-9)7-14-5-1-4-13-14;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h2-6H,1,7H2;1-5H,7H2;1-5H;/q3*-1;+3
• InChIKey: FXDOGFXFNSYCCJ-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 75.52 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.75
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-difluorobenzene-6-id-1-yl)methyl]pyrazole;1-[(3,6-difluoro-2-methanidylphenyl)methyl]pyrazole;iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

The IUPAC name of 1-[(2,5-difluorobenzene-6-id-1-yl)methyl]pyrazole;1-[(3,6-difluoro-2-methanidylphenyl)methyl]pyrazole;iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (CID 58567861) is 1-[(2,5-difluorobenzene-6-id-1-yl)methyl]pyrazole;1-[(3,6-difluoro-2-methanidylphenyl)methyl]pyrazole;iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

What is the SMILES notation for 1-[(2,5-difluorobenzene-6-id-1-yl)methyl]pyrazole;1-[(3,6-difluoro-2-methanidylphenyl)methyl]pyrazole;iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

The canonical SMILES for 1-[(2,5-difluorobenzene-6-id-1-yl)methyl]pyrazole;1-[(3,6-difluoro-2-methanidylphenyl)methyl]pyrazole;iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is FC(F)(F)c1cc(-c2ccccn2)[n-]n1.Fc1[c-]c(Cn2cccn2)c(F)cc1.[CH2-]c1c(F)ccc(F)c1Cn1cccn1.[Ir+3].

What is the InChIKey of 1-[(2,5-difluorobenzene-6-id-1-yl)methyl]pyrazole;1-[(3,6-difluoro-2-methanidylphenyl)methyl]pyrazole;iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

The InChIKey is FXDOGFXFNSYCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N2.C10H7F2N2.C9H5F3N3.Ir/c1-8-9(7-15-6-2-5-14-15)11(13)4-3-10(8)12;11-9-2-3-10(12)8(6-9)7-14-5-1-4-13-14;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h2-6H,1,7H2;1-5H,7H2;1-5H;/q3*-1;+3.

What are the key properties of 1-[(2,5-difluorobenzene-6-id-1-yl)methyl]pyrazole;1-[(3,6-difluoro-2-methanidylphenyl)methyl]pyrazole;iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

1-[(2,5-difluorobenzene-6-id-1-yl)methyl]pyrazole;1-[(3,6-difluoro-2-methanidylphenyl)methyl]pyrazole;iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine has a molecular weight of 804.75 g/mol, XLogP of 6.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,5-difluorobenzene-6-id-1-yl)methyl]pyrazole;1-[(3,6-difluoro-2-methanidylphenyl)methyl]pyrazole;iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is sourced from PubChem (CID 58567861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).