chloroiridium(2+);bis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);1H-pyrazole

C27H20ClF4IrN4 — CID 59716124

About chloroiridium(2+);bis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);1H-pyrazole

chloroiridium(2+);bis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);1H-pyrazole (PubChem CID 59716124) has the molecular formula C27H20ClF4IrN4 and a molecular weight of 704.15 g/mol. Its IUPAC name is chloroiridium(2+);bis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);1H-pyrazole.

Molecular Properties

• Compound Name: chloroiridium(2+);bis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);1H-pyrazole
• PubChem CID: 59716124
• Molecular Formula: C27H20ClF4IrN4
• Molecular Weight: 704.15 g/mol
• Exact Mass: 704.09
• IUPAC Name: chloroiridium(2+);bis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);1H-pyrazole
• SMILES: Cc1ccnc(-c2[c-]cc(F)cc2F)c1.Cc1ccnc(-c2[c-]cc(F)cc2F)c1.Cl[Ir+2].c1cn[nH]c1
• InChI: InChI=1S/2C12H8F2N.C3H4N2.ClH.Ir/c2*1-8-4-5-15-12(6-8)10-3-2-9(13)7-11(10)14;1-2-4-5-3-1;;/h2*2,4-7H,1H3;1-3H,(H,4,5);1H;/q2*-1;;;+3/p-1
• InChIKey: ZEUJZXSYGOQLKK-UHFFFAOYSA-M
• XLogP: 7.37
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.15
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of chloroiridium(2+);bis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);1H-pyrazole?

The IUPAC name of chloroiridium(2+);bis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);1H-pyrazole (CID 59716124) is chloroiridium(2+);bis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);1H-pyrazole.

What is the SMILES notation for chloroiridium(2+);bis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);1H-pyrazole?

The canonical SMILES for chloroiridium(2+);bis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);1H-pyrazole is Cc1ccnc(-c2[c-]cc(F)cc2F)c1.Cc1ccnc(-c2[c-]cc(F)cc2F)c1.Cl[Ir+2].c1cn[nH]c1.

What is the InChIKey of chloroiridium(2+);bis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);1H-pyrazole?

The InChIKey is ZEUJZXSYGOQLKK-UHFFFAOYSA-M. The full InChI is InChI=1S/2C12H8F2N.C3H4N2.ClH.Ir/c2*1-8-4-5-15-12(6-8)10-3-2-9(13)7-11(10)14;1-2-4-5-3-1;;/h2*2,4-7H,1H3;1-3H,(H,4,5);1H;/q2*-1;;;+3/p-1.

What are the key properties of chloroiridium(2+);bis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);1H-pyrazole?

chloroiridium(2+);bis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);1H-pyrazole has a molecular weight of 704.15 g/mol, XLogP of 7.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for chloroiridium(2+);bis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);1H-pyrazole is sourced from PubChem (CID 59716124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).