2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine

C22H14F6IrN2-2 — CID 59005718

IUPAC2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine
SMILESCc1c[c-]c(-c2ccccn2)cc1.FC1(F)[C-]=C(c2ccccn2)C(F)(F)C1(F)F.[Ir]
InChIInChI=1S/C12H10N.C10H4F6N.Ir/c1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;11-8(12)5-6(7-3-1-2-4-17-7)9(13,14)10(8,15)16;/h2-7,9H,1H3;1-4H;/q2*-1;
InChIKeyADDIEUDJPPSUCX-UHFFFAOYSA-N
MW612.57 g/mol
LogP6.04
Rot. Bonds2

About 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine

2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine (PubChem CID 59005718) has the molecular formula C22H14F6IrN2-2 and a molecular weight of 612.57 g/mol. Its IUPAC name is 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine.

Molecular Properties

Compound Name2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine
PubChem CID59005718
Molecular FormulaC22H14F6IrN2-2
Molecular Weight612.57 g/mol
Exact Mass613.07
IUPAC Name2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine
SMILESCc1c[c-]c(-c2ccccn2)cc1.FC1(F)[C-]=C(c2ccccn2)C(F)(F)C1(F)F.[Ir]
InChIInChI=1S/C12H10N.C10H4F6N.Ir/c1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;11-8(12)5-6(7-3-1-2-4-17-7)9(13,14)10(8,15)16;/h2-7,9H,1H3;1-4H;/q2*-1;
InChIKeyADDIEUDJPPSUCX-UHFFFAOYSA-N
XLogP6.04
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.57
LogP ≤ 56.04
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
3-fluoro-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridine
CID 44271624
Pyridine, 2,2'-methylenebis-
CID 422964
5,5'-Bis(trifluoromethyl)-2,2'-bipyridyl
CID 589903
6-Methyl-2,2'-bipyridine
CID 639521
2-Phenyl-5-[[5-(trifluoromethyl)pyridin-3-yl]methyl]pyridine
CID 73347616
3-Fluoro-5-[(6-phenyl-3-pyridinyl)methyl]pyridine
CID 73356735
2-(2-Fluorophenyl)-5-[(5-methyl-3-pyridinyl)methyl]pyridine
CID 137633417
Pyrazine, 2,3-dihydro-5,6-di-2-pyridinyl-
CID 90682
Tris[2-(2,4-difluorophenyl)pyridine]iridium(III)
CID 11491171
2,2'-Propane-1,3-diyldipyridine
CID 322131
2,3-Dihydro-5,6-DI-(2-pyridyl)-2-methylpyrazine
CID 265004

Frequently Asked Questions

What is the IUPAC name of 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine?
The IUPAC name of 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine (CID 59005718) is 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine.
What is the SMILES notation for 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine?
The canonical SMILES for 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine is Cc1c[c-]c(-c2ccccn2)cc1.FC1(F)[C-]=C(c2ccccn2)C(F)(F)C1(F)F.[Ir].
What is the InChIKey of 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine?
The InChIKey is ADDIEUDJPPSUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N.C10H4F6N.Ir/c1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;11-8(12)5-6(7-3-1-2-4-17-7)9(13,14)10(8,15)16;/h2-7,9H,1H3;1-4H;/q2*-1;.
What are the key properties of 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine?
2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine has a molecular weight of 612.57 g/mol, XLogP of 6.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine is sourced from PubChem (CID 59005718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).