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

C48H32Cl2F8Ir2N4 — CID 167994726

IUPACbis(chloroiridium(2+));tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyridine)
SMILESCc1ccc(-c2[c-]cc(F)cc2F)nc1.Cc1ccc(-c2[c-]cc(F)cc2F)nc1.Cc1ccc(-c2[c-]cc(F)cc2F)nc1.Cc1ccc(-c2[c-]cc(F)cc2F)nc1.Cl[Ir+2].Cl[Ir+2]
InChIInChI=1S/4C12H8F2N.2ClH.2Ir/c4*1-8-2-5-12(15-7-8)10-4-3-9(13)6-11(10)14;;;;/h4*2-3,5-7H,1H3;2*1H;;/q4*-1;;;2*+3/p-2
InChIKeyBPSUAJIYEBAJBL-UHFFFAOYSA-L
MW1272.14 g/mol
LogP13.92
Rot. Bonds4

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

bis(chloroiridium(2+));tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyridine) (PubChem CID 167994726) has the molecular formula C48H32Cl2F8Ir2N4 and a molecular weight of 1272.14 g/mol. Its IUPAC name is bis(chloroiridium(2+));tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyridine).

Molecular Properties

Compound Namebis(chloroiridium(2+));tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyridine)
PubChem CID167994726
Molecular FormulaC48H32Cl2F8Ir2N4
Molecular Weight1272.14 g/mol
Exact Mass1272.11
IUPAC Namebis(chloroiridium(2+));tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyridine)
SMILESCc1ccc(-c2[c-]cc(F)cc2F)nc1.Cc1ccc(-c2[c-]cc(F)cc2F)nc1.Cc1ccc(-c2[c-]cc(F)cc2F)nc1.Cc1ccc(-c2[c-]cc(F)cc2F)nc1.Cl[Ir+2].Cl[Ir+2]
InChIInChI=1S/4C12H8F2N.2ClH.2Ir/c4*1-8-2-5-12(15-7-8)10-4-3-9(13)6-11(10)14;;;;/h4*2-3,5-7H,1H3;2*1H;;/q4*-1;;;2*+3/p-2
InChIKeyBPSUAJIYEBAJBL-UHFFFAOYSA-L
XLogP13.92
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001272.14
LogP ≤ 513.92
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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Related Compounds

bis(chloroiridium(2+));tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)-5-fluoropyridine)
CID 167994729
bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyridine);iridium(3+);4-methoxy-2-(4-methoxy-2-pyridinyl)pyridine;hexafluorophosphate
CID 165430906
2-(2,4-difluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium
CID 59404034
carbanide;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;platinum
CID 21044191
2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyridine;6-(2,5-dimethyl-1,2,4-triazol-3-yl)-5-methylpyrimidin-1-ide-2,4-dione;iridium
CID 171434110
chloroiridium(2+);bis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);1H-pyrazole
CID 59716124
bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;5-pyridin-2-yl-1,2,4-triazine
CID 155643108
bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-fluoropyridine);iridium(3+);4-methoxy-2-(4-methoxy-2-pyridinyl)pyridine;hexafluorophosphate
CID 165430902
2-[2,4-difluoro-5-(5-methyl-2-pyridinyl)phenyl]-5-methylpyridine
CID 71045655
bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);4-fluoro-2-(4-fluoro-2-pyridinyl)pyridine;iridium(3+);hexafluorophosphate
CID 165430905
2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;5-phenyl-2-phenylpyridine
CID 168823172
2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(5-fluoroimidazol-3-id-4-yl)pyridine;iridium
CID 20807217

Frequently Asked Questions

What is the IUPAC name of bis(chloroiridium(2+));tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyridine)?
The IUPAC name of bis(chloroiridium(2+));tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyridine) (CID 167994726) is bis(chloroiridium(2+));tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyridine).
What is the SMILES notation for bis(chloroiridium(2+));tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyridine)?
The canonical SMILES for bis(chloroiridium(2+));tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyridine) is Cc1ccc(-c2[c-]cc(F)cc2F)nc1.Cc1ccc(-c2[c-]cc(F)cc2F)nc1.Cc1ccc(-c2[c-]cc(F)cc2F)nc1.Cc1ccc(-c2[c-]cc(F)cc2F)nc1.Cl[Ir+2].Cl[Ir+2].
What is the InChIKey of bis(chloroiridium(2+));tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyridine)?
The InChIKey is BPSUAJIYEBAJBL-UHFFFAOYSA-L. The full InChI is InChI=1S/4C12H8F2N.2ClH.2Ir/c4*1-8-2-5-12(15-7-8)10-4-3-9(13)6-11(10)14;;;;/h4*2-3,5-7H,1H3;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-methylpyridine)?
bis(chloroiridium(2+));tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyridine) has a molecular weight of 1272.14 g/mol, XLogP of 13.92, 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-methylpyridine) is sourced from PubChem (CID 167994726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).