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

C16H13F8IrNO2 — CID 59005759

IUPAC[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine
SMILESFC1(F)[C-]=C(c2ccccn2)C(F)(F)C(F)(F)C1(F)F.[H]/[O+]=C(C)/C=C(/C)O.[Ir]
InChIInChI=1S/C11H4F8N.C5H8O2.Ir/c12-8(13)5-6(7-3-1-2-4-20-7)9(14,15)11(18,19)10(8,16)17;1-4(6)3-5(2)7;/h1-4H;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;
InChIKeyDKRXTWQCCWSRNQ-LWFKIUJUSA-O
MW595.49 g/mol
LogP4.83
Rot. Bonds2

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

[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine (PubChem CID 59005759) has the molecular formula C16H13F8IrNO2 and a molecular weight of 595.49 g/mol. Its IUPAC name is [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine.

Molecular Properties

Compound Name[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine
PubChem CID59005759
Molecular FormulaC16H13F8IrNO2
Molecular Weight595.49 g/mol
Exact Mass596.04
IUPAC Name[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine
SMILESFC1(F)[C-]=C(c2ccccn2)C(F)(F)C(F)(F)C1(F)F.[H]/[O+]=C(C)/C=C(/C)O.[Ir]
InChIInChI=1S/C11H4F8N.C5H8O2.Ir/c12-8(13)5-6(7-3-1-2-4-20-7)9(14,15)11(18,19)10(8,16)17;1-4(6)3-5(2)7;/h1-4H;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;
InChIKeyDKRXTWQCCWSRNQ-LWFKIUJUSA-O
XLogP4.83
TPSA54.52 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.49
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

Bis[2-(2-pyridinyl-N)phenyl-C](2,4-pentanedionato-O2,O4)iridium(III)
CID 50878548
4-(5-Fluoropyridin-2-yl)-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 156278213
3-(3-Fluoropyridin-2-yl)-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 156278216
5-(5-Fluoropyridin-2-yl)-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 156278240
3-(5-Fluoropyridin-2-yl)-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 156278269
4-(5-Fluoropyridin-2-yl)-7-hydroxy-2-methylcyclohepta-2,4,6-trien-1-one
CID 156278273
N-tert-butyl-1-pyridin-2-ylmethanimine oxide;bis((Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);iron
CID 134923901
N-tert-butyl-1-pyridin-2-ylmethanimine oxide;cobalt;bis((Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one)
CID 134924656
N-tert-butyl-1-pyridin-2-ylmethanimine oxide;bis((Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);nickel
CID 134924963
N-tert-butyl-1-pyridin-2-ylmethanimine oxide;bis((Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);zinc
CID 134925607
cobalt(2+);tris((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);1-tetradecylpyridin-1-ium
CID 139182362
copper;(NE)-N-(pyridin-4-ylmethylidene)hydroxylamine;bis((Z)-1,1,1-trifluoro-4-oxopent-2-en-2-olate)
CID 168342574

Frequently Asked Questions

What is the IUPAC name of [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine?
The IUPAC name of [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine (CID 59005759) is [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine.
What is the SMILES notation for [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine?
The canonical SMILES for [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine is FC1(F)[C-]=C(c2ccccn2)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;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine?
The InChIKey is DKRXTWQCCWSRNQ-LWFKIUJUSA-O. The full InChI is InChI=1S/C11H4F8N.C5H8O2.Ir/c12-8(13)5-6(7-3-1-2-4-20-7)9(14,15)11(18,19)10(8,16)17;1-4(6)3-5(2)7;/h1-4H;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;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine?
[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine has a molecular weight of 595.49 g/mol, XLogP of 4.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine is sourced from PubChem (CID 59005759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).