tris(5,5-difluoro-9H-indeno[1,2-b]pyridin-9-ide);iridium(3+)

C36H18F6IrN3 — CID 58351442

IUPACtris(5,5-difluoro-9H-indeno[1,2-b]pyridin-9-ide);iridium(3+)
SMILESFC1(F)c2ccc[c-]c2-c2ncccc21.FC1(F)c2ccc[c-]c2-c2ncccc21.FC1(F)c2ccc[c-]c2-c2ncccc21.[Ir+3]
InChIInChI=1S/3C12H6F2N.Ir/c3*13-12(14)9-5-2-1-4-8(9)11-10(12)6-3-7-15-11;/h3*1-3,5-7H;/q3*-1;+3
InChIKeyWTUGBFZMLOXJFM-UHFFFAOYSA-N
MW798.77 g/mol
LogP9.00
Rot. Bonds

About tris(5,5-difluoro-9H-indeno[1,2-b]pyridin-9-ide);iridium(3+)

tris(5,5-difluoro-9H-indeno[1,2-b]pyridin-9-ide);iridium(3+) (PubChem CID 58351442) has the molecular formula C36H18F6IrN3 and a molecular weight of 798.77 g/mol. Its IUPAC name is tris(5,5-difluoro-9H-indeno[1,2-b]pyridin-9-ide);iridium(3+).

Molecular Properties

Compound Nametris(5,5-difluoro-9H-indeno[1,2-b]pyridin-9-ide);iridium(3+)
PubChem CID58351442
Molecular FormulaC36H18F6IrN3
Molecular Weight798.77 g/mol
Exact Mass799.10
IUPAC Nametris(5,5-difluoro-9H-indeno[1,2-b]pyridin-9-ide);iridium(3+)
SMILESFC1(F)c2ccc[c-]c2-c2ncccc21.FC1(F)c2ccc[c-]c2-c2ncccc21.FC1(F)c2ccc[c-]c2-c2ncccc21.[Ir+3]
InChIInChI=1S/3C12H6F2N.Ir/c3*13-12(14)9-5-2-1-4-8(9)11-10(12)6-3-7-15-11;/h3*1-3,5-7H;/q3*-1;+3
InChIKeyWTUGBFZMLOXJFM-UHFFFAOYSA-N
XLogP9.00
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.77
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Tris[2-(2,4-difluorophenyl)pyridine]iridium(III)
CID 11491171
Tris(2-phenylpyridine)iridium
CID 45358635
Tris(2-phenylpyridine)iridium(III)
CID 21881187
Iridium;tris(2-phenylpyridine)
CID 23386734
(2-(4-methyl-5-phenyl-2-pyridinyl-kappaN)phenyl-kappaC)bis(2-(2-pyridinyl-kappaN)phenyl-kappaC) Iridium
CID 59546880
Tris(benzo(h)quinoline-c10,n)iridium(III)
CID 59734800
Bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;2-pyridin-2-ylpyridine
CID 170518302
4'-Trifluoromethyl-2,2':6',2''-terpyridine
CID 68010816
4,4'-Bis(trifluoromethyl)-2,2'-bipyridinebis(3,5-difluoro-2-(5-methyl-2-pyridinyl)phenyl) iridium(iii) hexafluorophosphate
CID 166604231
Tris[(2-(2-pyridinyl-KN)-5-(trifluoromethyl)phenyl-KC]iridium(III)
CID 156620958
4,4 inverted exclamation mark-Bis(trifluoromethyl)-2,2 inverted exclamation mark-bipyridinebis[3,5-difluoro-2-(5-trifluoromethyl-2-pyridyl)phenyl]Iridium(III) Hexafluorophosphate
CID 162405658
Bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-fluoropyridine);iridium(3+);4-(trifluoromethyl)-2-[4-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate
CID 162405827

Frequently Asked Questions

What is the IUPAC name of tris(5,5-difluoro-9H-indeno[1,2-b]pyridin-9-ide);iridium(3+)?
The IUPAC name of tris(5,5-difluoro-9H-indeno[1,2-b]pyridin-9-ide);iridium(3+) (CID 58351442) is tris(5,5-difluoro-9H-indeno[1,2-b]pyridin-9-ide);iridium(3+).
What is the SMILES notation for tris(5,5-difluoro-9H-indeno[1,2-b]pyridin-9-ide);iridium(3+)?
The canonical SMILES for tris(5,5-difluoro-9H-indeno[1,2-b]pyridin-9-ide);iridium(3+) is FC1(F)c2ccc[c-]c2-c2ncccc21.FC1(F)c2ccc[c-]c2-c2ncccc21.FC1(F)c2ccc[c-]c2-c2ncccc21.[Ir+3].
What is the InChIKey of tris(5,5-difluoro-9H-indeno[1,2-b]pyridin-9-ide);iridium(3+)?
The InChIKey is WTUGBFZMLOXJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H6F2N.Ir/c3*13-12(14)9-5-2-1-4-8(9)11-10(12)6-3-7-15-11;/h3*1-3,5-7H;/q3*-1;+3.
What are the key properties of tris(5,5-difluoro-9H-indeno[1,2-b]pyridin-9-ide);iridium(3+)?
tris(5,5-difluoro-9H-indeno[1,2-b]pyridin-9-ide);iridium(3+) has a molecular weight of 798.77 g/mol, XLogP of 9.00, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(5,5-difluoro-9H-indeno[1,2-b]pyridin-9-ide);iridium(3+) is sourced from PubChem (CID 58351442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).