5,5-difluoro-6-phenyl-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium

C16H19F2IrNO2 — CID 58983072

IUPAC5,5-difluoro-6-phenyl-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
SMILESFC1(F)CCCN=C1c1[c-]cccc1.[H]/[O+]=C(C)/C=C(/C)O.[Ir]
InChIInChI=1S/C11H10F2N.C5H8O2.Ir/c12-11(13)7-4-8-14-10(11)9-5-2-1-3-6-9;1-4(6)3-5(2)7;/h1-3,5H,4,7-8H2;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;
InChIKeyIAGVKFLKDAJNJB-LWFKIUJUSA-O
MW487.55 g/mol
LogP3.72
Rot. Bonds2

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

5,5-difluoro-6-phenyl-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium (PubChem CID 58983072) has the molecular formula C16H19F2IrNO2 and a molecular weight of 487.55 g/mol. Its IUPAC name is 5,5-difluoro-6-phenyl-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium.

Molecular Properties

Compound Name5,5-difluoro-6-phenyl-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
PubChem CID58983072
Molecular FormulaC16H19F2IrNO2
Molecular Weight487.55 g/mol
Exact Mass488.10
IUPAC Name5,5-difluoro-6-phenyl-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
SMILESFC1(F)CCCN=C1c1[c-]cccc1.[H]/[O+]=C(C)/C=C(/C)O.[Ir]
InChIInChI=1S/C11H10F2N.C5H8O2.Ir/c12-11(13)7-4-8-14-10(11)9-5-2-1-3-6-9;1-4(6)3-5(2)7;/h1-3,5H,4,7-8H2;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;
InChIKeyIAGVKFLKDAJNJB-LWFKIUJUSA-O
XLogP3.72
TPSA53.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.55
LogP ≤ 53.72
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 5,5-difluoro-6-phenyl-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
The IUPAC name of 5,5-difluoro-6-phenyl-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium (CID 58983072) is 5,5-difluoro-6-phenyl-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium.
What is the SMILES notation for 5,5-difluoro-6-phenyl-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
The canonical SMILES for 5,5-difluoro-6-phenyl-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium is FC1(F)CCCN=C1c1[c-]cccc1.[H]/[O+]=C(C)/C=C(/C)O.[Ir].
What is the InChIKey of 5,5-difluoro-6-phenyl-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
The InChIKey is IAGVKFLKDAJNJB-LWFKIUJUSA-O. The full InChI is InChI=1S/C11H10F2N.C5H8O2.Ir/c12-11(13)7-4-8-14-10(11)9-5-2-1-3-6-9;1-4(6)3-5(2)7;/h1-3,5H,4,7-8H2;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;.
What are the key properties of 5,5-difluoro-6-phenyl-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
5,5-difluoro-6-phenyl-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium has a molecular weight of 487.55 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-6-phenyl-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium is sourced from PubChem (CID 58983072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).