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

C16H15IrNO4 — CID 58983018

IUPAC[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;6-phenylpyridine-2,5-dione
SMILESO=C1C=CC(=O)C(c2[c-]cccc2)=N1.[H]/[O+]=C(C)/C=C(/C)O.[Ir]
InChIInChI=1S/C11H6NO2.C5H8O2.Ir/c13-9-6-7-10(14)12-11(9)8-4-2-1-3-5-8;1-4(6)3-5(2)7;/h1-4,6-7H;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;
InChIKeyCANWDIQMBZOICS-LWFKIUJUSA-O
MW477.52 g/mol
LogP1.95
Rot. Bonds2

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

[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;6-phenylpyridine-2,5-dione (PubChem CID 58983018) has the molecular formula C16H15IrNO4 and a molecular weight of 477.52 g/mol. Its IUPAC name is [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;6-phenylpyridine-2,5-dione.

Molecular Properties

Compound Name[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;6-phenylpyridine-2,5-dione
PubChem CID58983018
Molecular FormulaC16H15IrNO4
Molecular Weight477.52 g/mol
Exact Mass478.06
IUPAC Name[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;6-phenylpyridine-2,5-dione
SMILESO=C1C=CC(=O)C(c2[c-]cccc2)=N1.[H]/[O+]=C(C)/C=C(/C)O.[Ir]
InChIInChI=1S/C11H6NO2.C5H8O2.Ir/c13-9-6-7-10(14)12-11(9)8-4-2-1-3-5-8;1-4(6)3-5(2)7;/h1-4,6-7H;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;
InChIKeyCANWDIQMBZOICS-LWFKIUJUSA-O
XLogP1.95
TPSA88.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-phenylpyridine-2,5-dione?
The IUPAC name of [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;6-phenylpyridine-2,5-dione (CID 58983018) is [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;6-phenylpyridine-2,5-dione.
What is the SMILES notation for [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;6-phenylpyridine-2,5-dione?
The canonical SMILES for [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;6-phenylpyridine-2,5-dione is O=C1C=CC(=O)C(c2[c-]cccc2)=N1.[H]/[O+]=C(C)/C=C(/C)O.[Ir].
What is the InChIKey of [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;6-phenylpyridine-2,5-dione?
The InChIKey is CANWDIQMBZOICS-LWFKIUJUSA-O. The full InChI is InChI=1S/C11H6NO2.C5H8O2.Ir/c13-9-6-7-10(14)12-11(9)8-4-2-1-3-5-8;1-4(6)3-5(2)7;/h1-4,6-7H;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-phenylpyridine-2,5-dione?
[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;6-phenylpyridine-2,5-dione has a molecular weight of 477.52 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;6-phenylpyridine-2,5-dione is sourced from PubChem (CID 58983018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).