[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;1-methyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)imidazole

C15H14F8IrN2O2 — CID 59005766

IUPAC[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;1-methyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)imidazole
SMILESCn1ccnc1C1=[C-]C(F)(F)C(F)(F)C(F)(F)C1(F)F.[H]/[O+]=C(C)/C=C(/C)O.[Ir]
InChIInChI=1S/C10H5F8N2.C5H8O2.Ir/c1-20-3-2-19-6(20)5-4-7(11,12)9(15,16)10(17,18)8(5,13)14;1-4(6)3-5(2)7;/h2-3H,1H3;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;
InChIKeyHNYKMYXUVXDZLG-LWFKIUJUSA-O
MW598.49 g/mol
LogP4.17
Rot. Bonds2

About [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;1-methyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)imidazole

[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;1-methyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)imidazole (PubChem CID 59005766) has the molecular formula C15H14F8IrN2O2 and a molecular weight of 598.49 g/mol. Its IUPAC name is [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;1-methyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)imidazole.

Molecular Properties

Compound Name[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;1-methyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)imidazole
PubChem CID59005766
Molecular FormulaC15H14F8IrN2O2
Molecular Weight598.49 g/mol
Exact Mass599.06
IUPAC Name[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;1-methyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)imidazole
SMILESCn1ccnc1C1=[C-]C(F)(F)C(F)(F)C(F)(F)C1(F)F.[H]/[O+]=C(C)/C=C(/C)O.[Ir]
InChIInChI=1S/C10H5F8N2.C5H8O2.Ir/c1-20-3-2-19-6(20)5-4-7(11,12)9(15,16)10(17,18)8(5,13)14;1-4(6)3-5(2)7;/h2-3H,1H3;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;
InChIKeyHNYKMYXUVXDZLG-LWFKIUJUSA-O
XLogP4.17
TPSA59.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.49
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;10H-imidazo[2,1-a]isoquinolin-10-ide;platinum
CID 58517613
(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;10H-imidazo[2,1-a]isoquinolin-10-ide;iridium
CID 58517871
2-(6,6-difluorocyclohexen-1-yl)-1-methylimidazole;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
CID 59005671
Iridium;1-methyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)imidazole
CID 59005808
1,1,1,5,5,5-Hexafluoro-4-hydroxy-3-(1-methylimidazol-2-yl)pent-3-en-2-one
CID 158801707
Bis(2-(6,6-difluorocyclohexen-1-yl)-1-methylimidazole);bis(4-hydroxypent-3-en-2-ylideneoxidanium);bis(iridium)
CID 160270600
(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxy-3-(1-methylimidazol-2-yl)pent-3-en-2-one
CID 135666763
2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 57596156
(Z)-4-hydroxypent-3-en-2-one;10H-imidazo[2,1-a]isoquinolin-10-ide;platinum
CID 58517963
(Z)-4-hydroxypent-3-en-2-one;10H-imidazo[2,1-a]isoquinolin-10-ide;iridium
CID 58518012

Frequently Asked Questions

What is the IUPAC name of [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;1-methyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)imidazole?
The IUPAC name of [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;1-methyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)imidazole (CID 59005766) is [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;1-methyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)imidazole.
What is the SMILES notation for [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;1-methyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)imidazole?
The canonical SMILES for [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;1-methyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)imidazole is Cn1ccnc1C1=[C-]C(F)(F)C(F)(F)C(F)(F)C1(F)F.[H]/[O+]=C(C)/C=C(/C)O.[Ir].
What is the InChIKey of [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;1-methyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)imidazole?
The InChIKey is HNYKMYXUVXDZLG-LWFKIUJUSA-O. The full InChI is InChI=1S/C10H5F8N2.C5H8O2.Ir/c1-20-3-2-19-6(20)5-4-7(11,12)9(15,16)10(17,18)8(5,13)14;1-4(6)3-5(2)7;/h2-3H,1H3;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;.
What are the key properties of [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;1-methyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)imidazole?
[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;1-methyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)imidazole has a molecular weight of 598.49 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;1-methyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)imidazole is sourced from PubChem (CID 59005766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).