iridium;5-methyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)-1,3-thiazole

C10H4F8IrNS- — CID 59005737

IUPACiridium;5-methyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)-1,3-thiazole
SMILESCc1cnc(C2=[C-]C(F)(F)C(F)(F)C(F)(F)C2(F)F)s1.[Ir]
InChIInChI=1S/C10H4F8NS.Ir/c1-4-3-19-6(20-4)5-2-7(11,12)9(15,16)10(17,18)8(5,13)14;/h3H,1H3;/q-1;
InChIKeyLASKUCCSHUFBON-UHFFFAOYSA-N
MW514.42 g/mol
LogP4.19
Rot. Bonds1

About iridium;5-methyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)-1,3-thiazole

iridium;5-methyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)-1,3-thiazole (PubChem CID 59005737) has the molecular formula C10H4F8IrNS- and a molecular weight of 514.42 g/mol. Its IUPAC name is iridium;5-methyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)-1,3-thiazole.

Molecular Properties

Compound Nameiridium;5-methyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)-1,3-thiazole
PubChem CID59005737
Molecular FormulaC10H4F8IrNS-
Molecular Weight514.42 g/mol
Exact Mass514.96
IUPAC Nameiridium;5-methyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)-1,3-thiazole
SMILESCc1cnc(C2=[C-]C(F)(F)C(F)(F)C(F)(F)C2(F)F)s1.[Ir]
InChIInChI=1S/C10H4F8NS.Ir/c1-4-3-19-6(20-4)5-2-7(11,12)9(15,16)10(17,18)8(5,13)14;/h3H,1H3;/q-1;
InChIKeyLASKUCCSHUFBON-UHFFFAOYSA-N
XLogP4.19
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.42
LogP ≤ 54.19
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;5-methyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)-1,3-thiazole?
The IUPAC name of iridium;5-methyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)-1,3-thiazole (CID 59005737) is iridium;5-methyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)-1,3-thiazole.
What is the SMILES notation for iridium;5-methyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)-1,3-thiazole?
The canonical SMILES for iridium;5-methyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)-1,3-thiazole is Cc1cnc(C2=[C-]C(F)(F)C(F)(F)C(F)(F)C2(F)F)s1.[Ir].
What is the InChIKey of iridium;5-methyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)-1,3-thiazole?
The InChIKey is LASKUCCSHUFBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F8NS.Ir/c1-4-3-19-6(20-4)5-2-7(11,12)9(15,16)10(17,18)8(5,13)14;/h3H,1H3;/q-1;.
What are the key properties of iridium;5-methyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)-1,3-thiazole?
iridium;5-methyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)-1,3-thiazole has a molecular weight of 514.42 g/mol, XLogP of 4.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;5-methyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)-1,3-thiazole is sourced from PubChem (CID 59005737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).