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

C20H29IrNO2 — CID 58983209

IUPAC[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2,2,5,5-tetramethyl-6-phenyl-3,4-dihydropyridine
SMILESCC1(C)CCC(C)(C)C(c2[c-]cccc2)=N1.[H]/[O+]=C(C)/C=C(/C)O.[Ir]
InChIInChI=1S/C15H20N.C5H8O2.Ir/c1-14(2)10-11-15(3,4)16-13(14)12-8-6-5-7-9-12;1-4(6)3-5(2)7;/h5-8H,10-11H2,1-4H3;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;
InChIKeyLTTQJNRWMXYEQY-LWFKIUJUSA-O
MW507.67 g/mol
LogP4.88
Rot. Bonds2

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

[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2,2,5,5-tetramethyl-6-phenyl-3,4-dihydropyridine (PubChem CID 58983209) has the molecular formula C20H29IrNO2 and a molecular weight of 507.67 g/mol. Its IUPAC name is [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2,2,5,5-tetramethyl-6-phenyl-3,4-dihydropyridine.

Molecular Properties

Compound Name[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2,2,5,5-tetramethyl-6-phenyl-3,4-dihydropyridine
PubChem CID58983209
Molecular FormulaC20H29IrNO2
Molecular Weight507.67 g/mol
Exact Mass508.18
IUPAC Name[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2,2,5,5-tetramethyl-6-phenyl-3,4-dihydropyridine
SMILESCC1(C)CCC(C)(C)C(c2[c-]cccc2)=N1.[H]/[O+]=C(C)/C=C(/C)O.[Ir]
InChIInChI=1S/C15H20N.C5H8O2.Ir/c1-14(2)10-11-15(3,4)16-13(14)12-8-6-5-7-9-12;1-4(6)3-5(2)7;/h5-8H,10-11H2,1-4H3;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;
InChIKeyLTTQJNRWMXYEQY-LWFKIUJUSA-O
XLogP4.88
TPSA53.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.67
LogP ≤ 54.88
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;2,2,5,5-tetramethyl-6-phenyl-3,4-dihydropyridine?
The IUPAC name of [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2,2,5,5-tetramethyl-6-phenyl-3,4-dihydropyridine (CID 58983209) is [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2,2,5,5-tetramethyl-6-phenyl-3,4-dihydropyridine.
What is the SMILES notation for [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2,2,5,5-tetramethyl-6-phenyl-3,4-dihydropyridine?
The canonical SMILES for [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2,2,5,5-tetramethyl-6-phenyl-3,4-dihydropyridine is CC1(C)CCC(C)(C)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;2,2,5,5-tetramethyl-6-phenyl-3,4-dihydropyridine?
The InChIKey is LTTQJNRWMXYEQY-LWFKIUJUSA-O. The full InChI is InChI=1S/C15H20N.C5H8O2.Ir/c1-14(2)10-11-15(3,4)16-13(14)12-8-6-5-7-9-12;1-4(6)3-5(2)7;/h5-8H,10-11H2,1-4H3;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-6-phenyl-3,4-dihydropyridine?
[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2,2,5,5-tetramethyl-6-phenyl-3,4-dihydropyridine has a molecular weight of 507.67 g/mol, XLogP of 4.88, 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;2,2,5,5-tetramethyl-6-phenyl-3,4-dihydropyridine is sourced from PubChem (CID 58983209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).