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

C16H17F4IrNO2 — CID 59005712

IUPAC[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2-(5,5,6,6-tetrafluorocyclohexen-1-yl)pyridine
SMILESFC1(F)CC[C-]=C(c2ccccn2)C1(F)F.[H]/[O+]=C(C)/C=C(/C)O.[Ir]
InChIInChI=1S/C11H8F4N.C5H8O2.Ir/c12-10(13)6-3-4-8(11(10,14)15)9-5-1-2-7-16-9;1-4(6)3-5(2)7;/h1-2,5,7H,3,6H2;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;
InChIKeyYQZYJKOJMGOLHZ-LWFKIUJUSA-O
MW523.53 g/mol
LogP4.34
Rot. Bonds2

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

[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2-(5,5,6,6-tetrafluorocyclohexen-1-yl)pyridine (PubChem CID 59005712) has the molecular formula C16H17F4IrNO2 and a molecular weight of 523.53 g/mol. Its IUPAC name is [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2-(5,5,6,6-tetrafluorocyclohexen-1-yl)pyridine.

Molecular Properties

Compound Name[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2-(5,5,6,6-tetrafluorocyclohexen-1-yl)pyridine
PubChem CID59005712
Molecular FormulaC16H17F4IrNO2
Molecular Weight523.53 g/mol
Exact Mass524.08
IUPAC Name[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2-(5,5,6,6-tetrafluorocyclohexen-1-yl)pyridine
SMILESFC1(F)CC[C-]=C(c2ccccn2)C1(F)F.[H]/[O+]=C(C)/C=C(/C)O.[Ir]
InChIInChI=1S/C11H8F4N.C5H8O2.Ir/c12-10(13)6-3-4-8(11(10,14)15)9-5-1-2-7-16-9;1-4(6)3-5(2)7;/h1-2,5,7H,3,6H2;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;
InChIKeyYQZYJKOJMGOLHZ-LWFKIUJUSA-O
XLogP4.34
TPSA54.52 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.53
LogP ≤ 54.34
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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Frequently Asked Questions

What is the IUPAC name of [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2-(5,5,6,6-tetrafluorocyclohexen-1-yl)pyridine?
The IUPAC name of [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2-(5,5,6,6-tetrafluorocyclohexen-1-yl)pyridine (CID 59005712) is [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2-(5,5,6,6-tetrafluorocyclohexen-1-yl)pyridine.
What is the SMILES notation for [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2-(5,5,6,6-tetrafluorocyclohexen-1-yl)pyridine?
The canonical SMILES for [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2-(5,5,6,6-tetrafluorocyclohexen-1-yl)pyridine is FC1(F)CC[C-]=C(c2ccccn2)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-(5,5,6,6-tetrafluorocyclohexen-1-yl)pyridine?
The InChIKey is YQZYJKOJMGOLHZ-LWFKIUJUSA-O. The full InChI is InChI=1S/C11H8F4N.C5H8O2.Ir/c12-10(13)6-3-4-8(11(10,14)15)9-5-1-2-7-16-9;1-4(6)3-5(2)7;/h1-2,5,7H,3,6H2;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-(5,5,6,6-tetrafluorocyclohexen-1-yl)pyridine?
[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2-(5,5,6,6-tetrafluorocyclohexen-1-yl)pyridine has a molecular weight of 523.53 g/mol, XLogP of 4.34, 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-(5,5,6,6-tetrafluorocyclohexen-1-yl)pyridine is sourced from PubChem (CID 59005712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).