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

C44H24Cl2F8Ir2N4 — CID 54719003

IUPACbis(chloroiridium(2+));tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine)
SMILESCl[Ir+2].Cl[Ir+2].Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1
InChIInChI=1S/4C11H6F2N.2ClH.2Ir/c4*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;;;;/h4*1-4,6-7H;2*1H;;/q4*-1;;;2*+3/p-2
InChIKeyNMXRVLGDBPTLBP-UHFFFAOYSA-L
MW1216.03 g/mol
LogP12.68
Rot. Bonds4

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

bis(chloroiridium(2+));tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine) (PubChem CID 54719003) has the molecular formula C44H24Cl2F8Ir2N4 and a molecular weight of 1216.03 g/mol. Its IUPAC name is bis(chloroiridium(2+));tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine).

Molecular Properties

Compound Namebis(chloroiridium(2+));tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine)
PubChem CID54719003
Molecular FormulaC44H24Cl2F8Ir2N4
Molecular Weight1216.03 g/mol
Exact Mass1216.05
IUPAC Namebis(chloroiridium(2+));tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine)
SMILESCl[Ir+2].Cl[Ir+2].Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1
InChIInChI=1S/4C11H6F2N.2ClH.2Ir/c4*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;;;;/h4*1-4,6-7H;2*1H;;/q4*-1;;;2*+3/p-2
InChIKeyNMXRVLGDBPTLBP-UHFFFAOYSA-L
XLogP12.68
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001216.03
LogP ≤ 512.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(chloroiridium(2+));tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine)?
The IUPAC name of bis(chloroiridium(2+));tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine) (CID 54719003) is bis(chloroiridium(2+));tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine).
What is the SMILES notation for bis(chloroiridium(2+));tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine)?
The canonical SMILES for bis(chloroiridium(2+));tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine) is Cl[Ir+2].Cl[Ir+2].Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.
What is the InChIKey of bis(chloroiridium(2+));tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine)?
The InChIKey is NMXRVLGDBPTLBP-UHFFFAOYSA-L. The full InChI is InChI=1S/4C11H6F2N.2ClH.2Ir/c4*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;;;;/h4*1-4,6-7H;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)pyridine)?
bis(chloroiridium(2+));tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine) has a molecular weight of 1216.03 g/mol, XLogP of 12.68, 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)pyridine) is sourced from PubChem (CID 54719003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).