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

C9H4F8IrN3- — CID 59005880

IUPACiridium;1-methyl-3-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)-1,2,4-triazole
SMILESCn1cnc(C2=[C-]C(F)(F)C(F)(F)C(F)(F)C2(F)F)n1.[Ir]
InChIInChI=1S/C9H4F8N3.Ir/c1-20-3-18-5(19-20)4-2-6(10,11)8(14,15)9(16,17)7(4,12)13;/h3H,1H3;/q-1;
InChIKeyFZOJRFKHBHPXQF-UHFFFAOYSA-N
MW498.35 g/mol
LogP2.55
Rot. Bonds1

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

iridium;1-methyl-3-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)-1,2,4-triazole (PubChem CID 59005880) has the molecular formula C9H4F8IrN3- and a molecular weight of 498.35 g/mol. Its IUPAC name is iridium;1-methyl-3-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)-1,2,4-triazole.

Molecular Properties

Compound Nameiridium;1-methyl-3-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)-1,2,4-triazole
PubChem CID59005880
Molecular FormulaC9H4F8IrN3-
Molecular Weight498.35 g/mol
Exact Mass498.99
IUPAC Nameiridium;1-methyl-3-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)-1,2,4-triazole
SMILESCn1cnc(C2=[C-]C(F)(F)C(F)(F)C(F)(F)C2(F)F)n1.[Ir]
InChIInChI=1S/C9H4F8N3.Ir/c1-20-3-18-5(19-20)4-2-6(10,11)8(14,15)9(16,17)7(4,12)13;/h3H,1H3;/q-1;
InChIKeyFZOJRFKHBHPXQF-UHFFFAOYSA-N
XLogP2.55
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.35
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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;1-methyl-3-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)-1,2,4-triazole?
The IUPAC name of iridium;1-methyl-3-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)-1,2,4-triazole (CID 59005880) is iridium;1-methyl-3-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)-1,2,4-triazole.
What is the SMILES notation for iridium;1-methyl-3-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)-1,2,4-triazole?
The canonical SMILES for iridium;1-methyl-3-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)-1,2,4-triazole is Cn1cnc(C2=[C-]C(F)(F)C(F)(F)C(F)(F)C2(F)F)n1.[Ir].
What is the InChIKey of iridium;1-methyl-3-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)-1,2,4-triazole?
The InChIKey is FZOJRFKHBHPXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F8N3.Ir/c1-20-3-18-5(19-20)4-2-6(10,11)8(14,15)9(16,17)7(4,12)13;/h3H,1H3;/q-1;.
What are the key properties of iridium;1-methyl-3-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)-1,2,4-triazole?
iridium;1-methyl-3-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)-1,2,4-triazole has a molecular weight of 498.35 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;1-methyl-3-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)-1,2,4-triazole is sourced from PubChem (CID 59005880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).