[(Z)-3-hydroxy-1,3-diphenylprop-2-enylidene]oxidanium;iridium;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine

C26H17F8IrNO2 — CID 59005856

IUPAC[(Z)-3-hydroxy-1,3-diphenylprop-2-enylidene]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(\O)c1ccccc1)c1ccccc1.[Ir]
InChIInChI=1S/C15H12O2.C11H4F8N.Ir/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;12-8(13)5-6(7-3-1-2-4-20-7)9(14,15)11(18,19)10(8,16)17;/h1-11,16H;1-4H;/q;-1;/p+1/b14-11-;;
InChIKeySYJMDRLYPMBURN-LVDFRVDWSA-O
MW719.63 g/mol
LogP7.00
Rot. Bonds4

About [(Z)-3-hydroxy-1,3-diphenylprop-2-enylidene]oxidanium;iridium;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine

[(Z)-3-hydroxy-1,3-diphenylprop-2-enylidene]oxidanium;iridium;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine (PubChem CID 59005856) has the molecular formula C26H17F8IrNO2 and a molecular weight of 719.63 g/mol. Its IUPAC name is [(Z)-3-hydroxy-1,3-diphenylprop-2-enylidene]oxidanium;iridium;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine.

Molecular Properties

Compound Name[(Z)-3-hydroxy-1,3-diphenylprop-2-enylidene]oxidanium;iridium;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine
PubChem CID59005856
Molecular FormulaC26H17F8IrNO2
Molecular Weight719.63 g/mol
Exact Mass720.08
IUPAC Name[(Z)-3-hydroxy-1,3-diphenylprop-2-enylidene]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(\O)c1ccccc1)c1ccccc1.[Ir]
InChIInChI=1S/C15H12O2.C11H4F8N.Ir/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;12-8(13)5-6(7-3-1-2-4-20-7)9(14,15)11(18,19)10(8,16)17;/h1-11,16H;1-4H;/q;-1;/p+1/b14-11-;;
InChIKeySYJMDRLYPMBURN-LVDFRVDWSA-O
XLogP7.00
TPSA54.52 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.63
LogP ≤ 57.00
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)-3-hydroxy-1,3-diphenylprop-2-enylidene]oxidanium;iridium;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine?
The IUPAC name of [(Z)-3-hydroxy-1,3-diphenylprop-2-enylidene]oxidanium;iridium;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine (CID 59005856) is [(Z)-3-hydroxy-1,3-diphenylprop-2-enylidene]oxidanium;iridium;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine.
What is the SMILES notation for [(Z)-3-hydroxy-1,3-diphenylprop-2-enylidene]oxidanium;iridium;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine?
The canonical SMILES for [(Z)-3-hydroxy-1,3-diphenylprop-2-enylidene]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(\O)c1ccccc1)c1ccccc1.[Ir].
What is the InChIKey of [(Z)-3-hydroxy-1,3-diphenylprop-2-enylidene]oxidanium;iridium;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine?
The InChIKey is SYJMDRLYPMBURN-LVDFRVDWSA-O. The full InChI is InChI=1S/C15H12O2.C11H4F8N.Ir/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;12-8(13)5-6(7-3-1-2-4-20-7)9(14,15)11(18,19)10(8,16)17;/h1-11,16H;1-4H;/q;-1;/p+1/b14-11-;;.
What are the key properties of [(Z)-3-hydroxy-1,3-diphenylprop-2-enylidene]oxidanium;iridium;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine?
[(Z)-3-hydroxy-1,3-diphenylprop-2-enylidene]oxidanium;iridium;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine has a molecular weight of 719.63 g/mol, XLogP of 7.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-hydroxy-1,3-diphenylprop-2-enylidene]oxidanium;iridium;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine is sourced from PubChem (CID 59005856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).