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

C29H19F7IrN7 — CID 58567846

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

bis(1-[(2,5-difluorobenzene-6-id-1-yl)methyl]pyrazole);iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (PubChem CID 58567846) has the molecular formula C29H19F7IrN7 and a molecular weight of 790.72 g/mol. Its IUPAC name is bis(1-[(2,5-difluorobenzene-6-id-1-yl)methyl]pyrazole);iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

Molecular Properties

• Compound Name: bis(1-[(2,5-difluorobenzene-6-id-1-yl)methyl]pyrazole);iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
• PubChem CID: 58567846
• Molecular Formula: C29H19F7IrN7
• Molecular Weight: 790.72 g/mol
• Exact Mass: 791.12
• IUPAC Name: bis(1-[(2,5-difluorobenzene-6-id-1-yl)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.Fc1[c-]c(Cn2cccn2)c(F)cc1.[Ir+3]
• InChI: InChI=1S/2C10H7F2N2.C9H5F3N3.Ir/c2*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*1-5H,7H2;1-5H;/q3*-1;+3
• InChIKey: XNFRWGIBHKCZFI-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 75.52 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.72
LogP ≤ 5	6.14
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 bis(1-[(2,5-difluorobenzene-6-id-1-yl)methyl]pyrazole);iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

The IUPAC name of bis(1-[(2,5-difluorobenzene-6-id-1-yl)methyl]pyrazole);iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (CID 58567846) is bis(1-[(2,5-difluorobenzene-6-id-1-yl)methyl]pyrazole);iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

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

The canonical SMILES for bis(1-[(2,5-difluorobenzene-6-id-1-yl)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.Fc1[c-]c(Cn2cccn2)c(F)cc1.[Ir+3].

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

The InChIKey is XNFRWGIBHKCZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H7F2N2.C9H5F3N3.Ir/c2*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*1-5H,7H2;1-5H;/q3*-1;+3.

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

bis(1-[(2,5-difluorobenzene-6-id-1-yl)methyl]pyrazole);iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine has a molecular weight of 790.72 g/mol, XLogP of 6.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-[(2,5-difluorobenzene-6-id-1-yl)methyl]pyrazole);iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is sourced from PubChem (CID 58567846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).