[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;6-phenyl-2,3,4,5-tetrahydropyridine

C16H21IrNO2 — CID 58983023

IUPAC[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;6-phenyl-2,3,4,5-tetrahydropyridine
SMILES[H]/[O+]=C(C)/C=C(/C)O.[Ir].[c-]1ccccc1C1=NCCCC1
InChIInChI=1S/C11H12N.C5H8O2.Ir/c1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4(6)3-5(2)7;/h1-3,6H,4-5,8-9H2;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;
InChIKeyAJSZBXKSZJPYIA-LWFKIUJUSA-O
MW451.57 g/mol
LogP3.47
Rot. Bonds2

About [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;6-phenyl-2,3,4,5-tetrahydropyridine

[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;6-phenyl-2,3,4,5-tetrahydropyridine (PubChem CID 58983023) has the molecular formula C16H21IrNO2 and a molecular weight of 451.57 g/mol. Its IUPAC name is [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;6-phenyl-2,3,4,5-tetrahydropyridine.

Molecular Properties

Compound Name[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;6-phenyl-2,3,4,5-tetrahydropyridine
PubChem CID58983023
Molecular FormulaC16H21IrNO2
Molecular Weight451.57 g/mol
Exact Mass452.12
IUPAC Name[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;6-phenyl-2,3,4,5-tetrahydropyridine
SMILES[H]/[O+]=C(C)/C=C(/C)O.[Ir].[c-]1ccccc1C1=NCCCC1
InChIInChI=1S/C11H12N.C5H8O2.Ir/c1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4(6)3-5(2)7;/h1-3,6H,4-5,8-9H2;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;
InChIKeyAJSZBXKSZJPYIA-LWFKIUJUSA-O
XLogP3.47
TPSA53.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.47
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'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;6-phenyl-2,3,4,5-tetrahydropyridine?
The IUPAC name of [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;6-phenyl-2,3,4,5-tetrahydropyridine (CID 58983023) is [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;6-phenyl-2,3,4,5-tetrahydropyridine.
What is the SMILES notation for [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;6-phenyl-2,3,4,5-tetrahydropyridine?
The canonical SMILES for [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;6-phenyl-2,3,4,5-tetrahydropyridine is [H]/[O+]=C(C)/C=C(/C)O.[Ir].[c-]1ccccc1C1=NCCCC1.
What is the InChIKey of [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;6-phenyl-2,3,4,5-tetrahydropyridine?
The InChIKey is AJSZBXKSZJPYIA-LWFKIUJUSA-O. The full InChI is InChI=1S/C11H12N.C5H8O2.Ir/c1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4(6)3-5(2)7;/h1-3,6H,4-5,8-9H2;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;6-phenyl-2,3,4,5-tetrahydropyridine?
[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;6-phenyl-2,3,4,5-tetrahydropyridine has a molecular weight of 451.57 g/mol, XLogP of 3.47, 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;6-phenyl-2,3,4,5-tetrahydropyridine is sourced from PubChem (CID 58983023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).