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

C26H14F8IrN2-2 — CID 59005684

IUPACiridium;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine;3-phenylisoquinoline
SMILESFC1(F)[C-]=C(c2ccccn2)C(F)(F)C(F)(F)C1(F)F.[Ir].[c-]1ccccc1-c1cc2ccccc2cn1
InChIInChI=1S/C15H10N.C11H4F8N.Ir/c1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;12-8(13)5-6(7-3-1-2-4-20-7)9(14,15)11(18,19)10(8,16)17;/h1-6,8-11H;1-4H;/q2*-1;
InChIKeyUBTQLKRONZVIKO-UHFFFAOYSA-N
MW698.61 g/mol
LogP7.52
Rot. Bonds2

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

iridium;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine;3-phenylisoquinoline (PubChem CID 59005684) has the molecular formula C26H14F8IrN2-2 and a molecular weight of 698.61 g/mol. Its IUPAC name is iridium;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine;3-phenylisoquinoline.

Molecular Properties

Compound Nameiridium;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine;3-phenylisoquinoline
PubChem CID59005684
Molecular FormulaC26H14F8IrN2-2
Molecular Weight698.61 g/mol
Exact Mass699.07
IUPAC Nameiridium;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine;3-phenylisoquinoline
SMILESFC1(F)[C-]=C(c2ccccn2)C(F)(F)C(F)(F)C1(F)F.[Ir].[c-]1ccccc1-c1cc2ccccc2cn1
InChIInChI=1S/C15H10N.C11H4F8N.Ir/c1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;12-8(13)5-6(7-3-1-2-4-20-7)9(14,15)11(18,19)10(8,16)17;/h1-6,8-11H;1-4H;/q2*-1;
InChIKeyUBTQLKRONZVIKO-UHFFFAOYSA-N
XLogP7.52
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.61
LogP ≤ 57.52
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 iridium;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine;3-phenylisoquinoline?
The IUPAC name of iridium;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine;3-phenylisoquinoline (CID 59005684) is iridium;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine;3-phenylisoquinoline.
What is the SMILES notation for iridium;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine;3-phenylisoquinoline?
The canonical SMILES for iridium;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine;3-phenylisoquinoline is FC1(F)[C-]=C(c2ccccn2)C(F)(F)C(F)(F)C1(F)F.[Ir].[c-]1ccccc1-c1cc2ccccc2cn1.
What is the InChIKey of iridium;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine;3-phenylisoquinoline?
The InChIKey is UBTQLKRONZVIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N.C11H4F8N.Ir/c1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;12-8(13)5-6(7-3-1-2-4-20-7)9(14,15)11(18,19)10(8,16)17;/h1-6,8-11H;1-4H;/q2*-1;.
What are the key properties of iridium;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine;3-phenylisoquinoline?
iridium;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine;3-phenylisoquinoline has a molecular weight of 698.61 g/mol, XLogP of 7.52, 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;3-phenylisoquinoline is sourced from PubChem (CID 59005684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).