[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2,2,5,5-tetramethyl-4-phenyl-1,3-oxazin-6-one

C19H25IrNO4 — CID 58983024

IUPAC[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2,2,5,5-tetramethyl-4-phenyl-1,3-oxazin-6-one
SMILESCC1(C)N=C(c2[c-]cccc2)C(C)(C)C(=O)O1.[H]/[O+]=C(C)/C=C(/C)O.[Ir]
InChIInChI=1S/C14H16NO2.C5H8O2.Ir/c1-13(2)11(10-8-6-5-7-9-10)15-14(3,4)17-12(13)16;1-4(6)3-5(2)7;/h5-8H,1-4H3;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;
InChIKeySIHBBQYGQXPMEY-LWFKIUJUSA-O
MW523.63 g/mol
LogP3.61
Rot. Bonds2

About [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2,2,5,5-tetramethyl-4-phenyl-1,3-oxazin-6-one

[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2,2,5,5-tetramethyl-4-phenyl-1,3-oxazin-6-one (PubChem CID 58983024) has the molecular formula C19H25IrNO4 and a molecular weight of 523.63 g/mol. Its IUPAC name is [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2,2,5,5-tetramethyl-4-phenyl-1,3-oxazin-6-one.

Molecular Properties

Compound Name[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2,2,5,5-tetramethyl-4-phenyl-1,3-oxazin-6-one
PubChem CID58983024
Molecular FormulaC19H25IrNO4
Molecular Weight523.63 g/mol
Exact Mass524.14
IUPAC Name[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2,2,5,5-tetramethyl-4-phenyl-1,3-oxazin-6-one
SMILESCC1(C)N=C(c2[c-]cccc2)C(C)(C)C(=O)O1.[H]/[O+]=C(C)/C=C(/C)O.[Ir]
InChIInChI=1S/C14H16NO2.C5H8O2.Ir/c1-13(2)11(10-8-6-5-7-9-10)15-14(3,4)17-12(13)16;1-4(6)3-5(2)7;/h5-8H,1-4H3;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;
InChIKeySIHBBQYGQXPMEY-LWFKIUJUSA-O
XLogP3.61
TPSA80.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.63
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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;2,2,5,5-tetramethyl-4-phenyl-1,3-oxazin-6-one?
The IUPAC name of [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2,2,5,5-tetramethyl-4-phenyl-1,3-oxazin-6-one (CID 58983024) is [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2,2,5,5-tetramethyl-4-phenyl-1,3-oxazin-6-one.
What is the SMILES notation for [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2,2,5,5-tetramethyl-4-phenyl-1,3-oxazin-6-one?
The canonical SMILES for [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2,2,5,5-tetramethyl-4-phenyl-1,3-oxazin-6-one is CC1(C)N=C(c2[c-]cccc2)C(C)(C)C(=O)O1.[H]/[O+]=C(C)/C=C(/C)O.[Ir].
What is the InChIKey of [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2,2,5,5-tetramethyl-4-phenyl-1,3-oxazin-6-one?
The InChIKey is SIHBBQYGQXPMEY-LWFKIUJUSA-O. The full InChI is InChI=1S/C14H16NO2.C5H8O2.Ir/c1-13(2)11(10-8-6-5-7-9-10)15-14(3,4)17-12(13)16;1-4(6)3-5(2)7;/h5-8H,1-4H3;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;2,2,5,5-tetramethyl-4-phenyl-1,3-oxazin-6-one?
[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2,2,5,5-tetramethyl-4-phenyl-1,3-oxazin-6-one has a molecular weight of 523.63 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2,2,5,5-tetramethyl-4-phenyl-1,3-oxazin-6-one is sourced from PubChem (CID 58983024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).