2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;iridium;3-phenylisoquinoline

C25H14F6IrN2-2 — CID 59005760

IUPAC2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;iridium;3-phenylisoquinoline
SMILESFC1(F)[C-]=C(c2ccccn2)C(F)(F)C1(F)F.[Ir].[c-]1ccccc1-c1cc2ccccc2cn1
InChIInChI=1S/C15H10N.C10H4F6N.Ir/c1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;11-8(12)5-6(7-3-1-2-4-17-7)9(13,14)10(8,15)16;/h1-6,8-11H;1-4H;/q2*-1;
InChIKeyPGDKEJNBFLVRHW-UHFFFAOYSA-N
MW648.61 g/mol
LogP6.89
Rot. Bonds2

About 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;iridium;3-phenylisoquinoline

2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;iridium;3-phenylisoquinoline (PubChem CID 59005760) has the molecular formula C25H14F6IrN2-2 and a molecular weight of 648.61 g/mol. Its IUPAC name is 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;iridium;3-phenylisoquinoline.

Molecular Properties

Compound Name2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;iridium;3-phenylisoquinoline
PubChem CID59005760
Molecular FormulaC25H14F6IrN2-2
Molecular Weight648.61 g/mol
Exact Mass649.07
IUPAC Name2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;iridium;3-phenylisoquinoline
SMILESFC1(F)[C-]=C(c2ccccn2)C(F)(F)C1(F)F.[Ir].[c-]1ccccc1-c1cc2ccccc2cn1
InChIInChI=1S/C15H10N.C10H4F6N.Ir/c1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;11-8(12)5-6(7-3-1-2-4-17-7)9(13,14)10(8,15)16;/h1-6,8-11H;1-4H;/q2*-1;
InChIKeyPGDKEJNBFLVRHW-UHFFFAOYSA-N
XLogP6.89
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.61
LogP ≤ 56.89
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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Frequently Asked Questions

What is the IUPAC name of 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;iridium;3-phenylisoquinoline?
The IUPAC name of 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;iridium;3-phenylisoquinoline (CID 59005760) is 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;iridium;3-phenylisoquinoline.
What is the SMILES notation for 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;iridium;3-phenylisoquinoline?
The canonical SMILES for 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;iridium;3-phenylisoquinoline is FC1(F)[C-]=C(c2ccccn2)C(F)(F)C1(F)F.[Ir].[c-]1ccccc1-c1cc2ccccc2cn1.
What is the InChIKey of 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;iridium;3-phenylisoquinoline?
The InChIKey is PGDKEJNBFLVRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N.C10H4F6N.Ir/c1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;11-8(12)5-6(7-3-1-2-4-17-7)9(13,14)10(8,15)16;/h1-6,8-11H;1-4H;/q2*-1;.
What are the key properties of 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;iridium;3-phenylisoquinoline?
2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;iridium;3-phenylisoquinoline has a molecular weight of 648.61 g/mol, XLogP of 6.89, 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;3-phenylisoquinoline is sourced from PubChem (CID 59005760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).