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

C15H12F8IrN- — CID 59005710

IUPAC4-tert-butyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine;iridium
SMILESCC(C)(C)c1ccnc(C2=[C-]C(F)(F)C(F)(F)C(F)(F)C2(F)F)c1.[Ir]
InChIInChI=1S/C15H12F8N.Ir/c1-11(2,3)8-4-5-24-10(6-8)9-7-12(16,17)14(20,21)15(22,23)13(9,18)19;/h4-6H,1-3H3;/q-1;
InChIKeyHTRPPBTXGJOFFP-UHFFFAOYSA-N
MW550.47 g/mol
LogP5.12
Rot. Bonds1

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

4-tert-butyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine;iridium (PubChem CID 59005710) has the molecular formula C15H12F8IrN- and a molecular weight of 550.47 g/mol. Its IUPAC name is 4-tert-butyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine;iridium.

Molecular Properties

Compound Name4-tert-butyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine;iridium
PubChem CID59005710
Molecular FormulaC15H12F8IrN-
Molecular Weight550.47 g/mol
Exact Mass551.05
IUPAC Name4-tert-butyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine;iridium
SMILESCC(C)(C)c1ccnc(C2=[C-]C(F)(F)C(F)(F)C(F)(F)C2(F)F)c1.[Ir]
InChIInChI=1S/C15H12F8N.Ir/c1-11(2,3)8-4-5-24-10(6-8)9-7-12(16,17)14(20,21)15(22,23)13(9,18)19;/h4-6H,1-3H3;/q-1;
InChIKeyHTRPPBTXGJOFFP-UHFFFAOYSA-N
XLogP5.12
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.47
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine;iridium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine;iridium?
The IUPAC name of 4-tert-butyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine;iridium (CID 59005710) is 4-tert-butyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine;iridium.
What is the SMILES notation for 4-tert-butyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine;iridium?
The canonical SMILES for 4-tert-butyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine;iridium is CC(C)(C)c1ccnc(C2=[C-]C(F)(F)C(F)(F)C(F)(F)C2(F)F)c1.[Ir].
What is the InChIKey of 4-tert-butyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine;iridium?
The InChIKey is HTRPPBTXGJOFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F8N.Ir/c1-11(2,3)8-4-5-24-10(6-8)9-7-12(16,17)14(20,21)15(22,23)13(9,18)19;/h4-6H,1-3H3;/q-1;.
What are the key properties of 4-tert-butyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine;iridium?
4-tert-butyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine;iridium has a molecular weight of 550.47 g/mol, XLogP of 5.12, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine;iridium is sourced from PubChem (CID 59005710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).