bis(chloroiridium(2+));tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)-5-fluoropyridine)

C44H20Cl2F12Ir2N4 — CID 167994729

About bis(chloroiridium(2+));tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)-5-fluoropyridine)

bis(chloroiridium(2+));tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)-5-fluoropyridine) (PubChem CID 167994729) has the molecular formula C44H20Cl2F12Ir2N4 and a molecular weight of 1287.99 g/mol. Its IUPAC name is bis(chloroiridium(2+));tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)-5-fluoropyridine).

Molecular Properties

• Compound Name: bis(chloroiridium(2+));tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)-5-fluoropyridine)
• PubChem CID: 167994729
• Molecular Formula: C44H20Cl2F12Ir2N4
• Molecular Weight: 1287.99 g/mol
• Exact Mass: 1288.01
• IUPAC Name: bis(chloroiridium(2+));tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)-5-fluoropyridine)
• SMILES: Cl[Ir+2].Cl[Ir+2].Fc1ccc(-c2[c-]cc(F)cc2F)nc1.Fc1ccc(-c2[c-]cc(F)cc2F)nc1.Fc1ccc(-c2[c-]cc(F)cc2F)nc1.Fc1ccc(-c2[c-]cc(F)cc2F)nc1
• InChI: InChI=1S/4C11H5F3N.2ClH.2Ir/c4*12-7-1-3-9(10(14)5-7)11-4-2-8(13)6-15-11;;;;/h4*1-2,4-6H;2*1H;;/q4*-1;;;2*+3/p-2
• InChIKey: UVPYLIYAPWLOTI-UHFFFAOYSA-L
• XLogP: 13.24
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1287.99
LogP ≤ 5	13.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(chloroiridium(2+));tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)-5-fluoropyridine)?

The IUPAC name of bis(chloroiridium(2+));tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)-5-fluoropyridine) (CID 167994729) is bis(chloroiridium(2+));tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)-5-fluoropyridine).

What is the SMILES notation for bis(chloroiridium(2+));tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)-5-fluoropyridine)?

The canonical SMILES for bis(chloroiridium(2+));tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)-5-fluoropyridine) is Cl[Ir+2].Cl[Ir+2].Fc1ccc(-c2[c-]cc(F)cc2F)nc1.Fc1ccc(-c2[c-]cc(F)cc2F)nc1.Fc1ccc(-c2[c-]cc(F)cc2F)nc1.Fc1ccc(-c2[c-]cc(F)cc2F)nc1.

What is the InChIKey of bis(chloroiridium(2+));tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)-5-fluoropyridine)?

The InChIKey is UVPYLIYAPWLOTI-UHFFFAOYSA-L. The full InChI is InChI=1S/4C11H5F3N.2ClH.2Ir/c4*12-7-1-3-9(10(14)5-7)11-4-2-8(13)6-15-11;;;;/h4*1-2,4-6H;2*1H;;/q4*-1;;;2*+3/p-2.

What are the key properties of bis(chloroiridium(2+));tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)-5-fluoropyridine)?

bis(chloroiridium(2+));tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)-5-fluoropyridine) has a molecular weight of 1287.99 g/mol, XLogP of 13.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for bis(chloroiridium(2+));tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)-5-fluoropyridine) is sourced from PubChem (CID 167994729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).