iridium;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine;2-phenylpyridine

C22H12F8IrN2-2 — CID 59005685

IUPACiridium;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine;2-phenylpyridine
SMILESFC1(F)[C-]=C(c2ccccn2)C(F)(F)C(F)(F)C1(F)F.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C11H4F8N.C11H8N.Ir/c12-8(13)5-6(7-3-1-2-4-20-7)9(14,15)11(18,19)10(8,16)17;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-4H;1-6,8-9H;/q2*-1;
InChIKeyLVIPEYSMDYHCAT-UHFFFAOYSA-N
MW648.55 g/mol
LogP6.37
Rot. Bonds2

About iridium;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine;2-phenylpyridine

iridium;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine;2-phenylpyridine (PubChem CID 59005685) has the molecular formula C22H12F8IrN2-2 and a molecular weight of 648.55 g/mol. Its IUPAC name is iridium;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine;2-phenylpyridine.

Molecular Properties

Compound Nameiridium;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine;2-phenylpyridine
PubChem CID59005685
Molecular FormulaC22H12F8IrN2-2
Molecular Weight648.55 g/mol
Exact Mass649.05
IUPAC Nameiridium;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine;2-phenylpyridine
SMILESFC1(F)[C-]=C(c2ccccn2)C(F)(F)C(F)(F)C1(F)F.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C11H4F8N.C11H8N.Ir/c12-8(13)5-6(7-3-1-2-4-20-7)9(14,15)11(18,19)10(8,16)17;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-4H;1-6,8-9H;/q2*-1;
InChIKeyLVIPEYSMDYHCAT-UHFFFAOYSA-N
XLogP6.37
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.55
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2'-Ethylenedipyridine
CID 222708
Pyridine, 2,2'-methylenebis-
CID 422964
5,5'-Bis(trifluoromethyl)-2,2'-bipyridyl
CID 589903
2-Phenyl-5-[[5-(trifluoromethyl)pyridin-3-yl]methyl]pyridine
CID 73347616
3-Fluoro-5-[(6-phenyl-3-pyridinyl)methyl]pyridine
CID 73356735
Pyrazine, 2,3-dihydro-5,6-di-2-pyridinyl-
CID 90682
Ir(ppy)3
CID 11388194
Tris[2-(2,4-difluorophenyl)pyridine]iridium(III)
CID 11491171
2,2'-Propane-1,3-diyldipyridine
CID 322131
Iridium;tris(2-phenylpyridine)
CID 23386734
Dichlorotetrakis(2-(2-pyridinyl)phenyl)diiridium(III)
CID 60043027
2,2'-Bipyridine; ((trifluoromethyl)sulfanyl)copper
CID 155885012

Frequently Asked Questions

What is the IUPAC name of iridium;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine;2-phenylpyridine?
The IUPAC name of iridium;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine;2-phenylpyridine (CID 59005685) is iridium;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine;2-phenylpyridine.
What is the SMILES notation for iridium;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine;2-phenylpyridine?
The canonical SMILES for iridium;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine;2-phenylpyridine is FC1(F)[C-]=C(c2ccccn2)C(F)(F)C(F)(F)C1(F)F.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of iridium;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine;2-phenylpyridine?
The InChIKey is LVIPEYSMDYHCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4F8N.C11H8N.Ir/c12-8(13)5-6(7-3-1-2-4-20-7)9(14,15)11(18,19)10(8,16)17;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-4H;1-6,8-9H;/q2*-1;.
What are the key properties of iridium;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine;2-phenylpyridine?
iridium;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine;2-phenylpyridine has a molecular weight of 648.55 g/mol, XLogP of 6.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine;2-phenylpyridine is sourced from PubChem (CID 59005685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).