1,5-dimethyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)imidazole;iridium

C11H7F8IrN2- — CID 59005654

IUPAC1,5-dimethyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)imidazole;iridium
SMILESCc1cnc(C2=[C-]C(F)(F)C(F)(F)C(F)(F)C2(F)F)n1C.[Ir]
InChIInChI=1S/C11H7F8N2.Ir/c1-5-4-20-7(21(5)2)6-3-8(12,13)10(16,17)11(18,19)9(6,14)15;/h4H,1-2H3;/q-1;
InChIKeyJAGHXOIUFASSAN-UHFFFAOYSA-N
MW511.39 g/mol
LogP3.47
Rot. Bonds1

About 1,5-dimethyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)imidazole;iridium

1,5-dimethyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)imidazole;iridium (PubChem CID 59005654) has the molecular formula C11H7F8IrN2- and a molecular weight of 511.39 g/mol. Its IUPAC name is 1,5-dimethyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)imidazole;iridium.

Molecular Properties

Compound Name1,5-dimethyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)imidazole;iridium
PubChem CID59005654
Molecular FormulaC11H7F8IrN2-
Molecular Weight511.39 g/mol
Exact Mass512.01
IUPAC Name1,5-dimethyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)imidazole;iridium
SMILESCc1cnc(C2=[C-]C(F)(F)C(F)(F)C(F)(F)C2(F)F)n1C.[Ir]
InChIInChI=1S/C11H7F8N2.Ir/c1-5-4-20-7(21(5)2)6-3-8(12,13)10(16,17)11(18,19)9(6,14)15;/h4H,1-2H3;/q-1;
InChIKeyJAGHXOIUFASSAN-UHFFFAOYSA-N
XLogP3.47
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.39
LogP ≤ 53.47
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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Related Compounds

Iridium;1-methyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)imidazole
CID 59005808
5-Ethyl-1-(1,1,2,2-tetrafluoroethyl)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)imidazole
CID 87551398
1-[(2E)-2-ethylidene-5,6-difluorohexyl]-4-methylimidazole
CID 146227814
2-Methyl-6-(trifluoromethyl)-7,8-dihydroimidazo[1,2-a]pyridine
CID 156436783
8-Methyl-2-(trifluoromethyl)-5,6-dihydroimidazo[1,2-a]pyridine
CID 167144112
1-(3,5-Dimethyl-5,6-dihydroimidazo[1,5-a]pyridin-7-yl)-2,2,2-trifluoroethanimine
CID 167296068
(5R)-5-ethyl-8-fluoro-2-methyl-5,6-dihydroimidazo[1,2-a]pyridine
CID 169694156
1-(Cyclohexen-1-yl)-4-(trifluoromethyl)imidazole
CID 177142113
1,5-Dimethyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)imidazole
CID 59005655
2,6-Difluoro-5-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]-3,4-dihydropyridine
CID 162563501
N-[2-(trifluoromethyl)-5,6-dihydroimidazo[1,2-a]pyridin-5-yl]heptan-4-imine
CID 164558031

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)imidazole;iridium?
The IUPAC name of 1,5-dimethyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)imidazole;iridium (CID 59005654) is 1,5-dimethyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)imidazole;iridium.
What is the SMILES notation for 1,5-dimethyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)imidazole;iridium?
The canonical SMILES for 1,5-dimethyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)imidazole;iridium is Cc1cnc(C2=[C-]C(F)(F)C(F)(F)C(F)(F)C2(F)F)n1C.[Ir].
What is the InChIKey of 1,5-dimethyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)imidazole;iridium?
The InChIKey is JAGHXOIUFASSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F8N2.Ir/c1-5-4-20-7(21(5)2)6-3-8(12,13)10(16,17)11(18,19)9(6,14)15;/h4H,1-2H3;/q-1;.
What are the key properties of 1,5-dimethyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)imidazole;iridium?
1,5-dimethyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)imidazole;iridium has a molecular weight of 511.39 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)imidazole;iridium is sourced from PubChem (CID 59005654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).