2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)-5-methyl-1,3-thiazole;iridium

C9H4F6IrNS- — CID 59005727

IUPAC2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)-5-methyl-1,3-thiazole;iridium
SMILESCc1cnc(C2=[C-]C(F)(F)C(F)(F)C2(F)F)s1.[Ir]
InChIInChI=1S/C9H4F6NS.Ir/c1-4-3-16-6(17-4)5-2-7(10,11)9(14,15)8(5,12)13;/h3H,1H3;/q-1;
InChIKeyLABRRRAXFRFTSM-UHFFFAOYSA-N
MW464.41 g/mol
LogP3.56
Rot. Bonds1

About 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)-5-methyl-1,3-thiazole;iridium

2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)-5-methyl-1,3-thiazole;iridium (PubChem CID 59005727) has the molecular formula C9H4F6IrNS- and a molecular weight of 464.41 g/mol. Its IUPAC name is 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)-5-methyl-1,3-thiazole;iridium.

Molecular Properties

Compound Name2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)-5-methyl-1,3-thiazole;iridium
PubChem CID59005727
Molecular FormulaC9H4F6IrNS-
Molecular Weight464.41 g/mol
Exact Mass464.96
IUPAC Name2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)-5-methyl-1,3-thiazole;iridium
SMILESCc1cnc(C2=[C-]C(F)(F)C(F)(F)C2(F)F)s1.[Ir]
InChIInChI=1S/C9H4F6NS.Ir/c1-4-3-16-6(17-4)5-2-7(10,11)9(14,15)8(5,12)13;/h3H,1H3;/q-1;
InChIKeyLABRRRAXFRFTSM-UHFFFAOYSA-N
XLogP3.56
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.41
LogP ≤ 53.56
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)-5-methyl-1,3-thiazole;iridium?
The IUPAC name of 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)-5-methyl-1,3-thiazole;iridium (CID 59005727) is 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)-5-methyl-1,3-thiazole;iridium.
What is the SMILES notation for 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)-5-methyl-1,3-thiazole;iridium?
The canonical SMILES for 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)-5-methyl-1,3-thiazole;iridium is Cc1cnc(C2=[C-]C(F)(F)C(F)(F)C2(F)F)s1.[Ir].
What is the InChIKey of 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)-5-methyl-1,3-thiazole;iridium?
The InChIKey is LABRRRAXFRFTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F6NS.Ir/c1-4-3-16-6(17-4)5-2-7(10,11)9(14,15)8(5,12)13;/h3H,1H3;/q-1;.
What are the key properties of 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)-5-methyl-1,3-thiazole;iridium?
2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)-5-methyl-1,3-thiazole;iridium has a molecular weight of 464.41 g/mol, XLogP of 3.56, 1 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)-5-methyl-1,3-thiazole;iridium is sourced from PubChem (CID 59005727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).