6-(2,4-difluorobenzene-6-id-1-yl)-5,5-dimethyl-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium

C18H23F2IrNO2 — CID 58983056

IUPAC6-(2,4-difluorobenzene-6-id-1-yl)-5,5-dimethyl-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
SMILESCC1(C)CCCN=C1c1[c-]cc(F)cc1F.[H]/[O+]=C(C)/C=C(/C)O.[Ir]
InChIInChI=1S/C13H14F2N.C5H8O2.Ir/c1-13(2)6-3-7-16-12(13)10-5-4-9(14)8-11(10)15;1-4(6)3-5(2)7;/h4,8H,3,6-7H2,1-2H3;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;
InChIKeyOWQXEENNNGJTOA-LWFKIUJUSA-O
MW515.60 g/mol
LogP4.38
Rot. Bonds2

About 6-(2,4-difluorobenzene-6-id-1-yl)-5,5-dimethyl-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium

6-(2,4-difluorobenzene-6-id-1-yl)-5,5-dimethyl-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium (PubChem CID 58983056) has the molecular formula C18H23F2IrNO2 and a molecular weight of 515.60 g/mol. Its IUPAC name is 6-(2,4-difluorobenzene-6-id-1-yl)-5,5-dimethyl-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium.

Molecular Properties

Compound Name6-(2,4-difluorobenzene-6-id-1-yl)-5,5-dimethyl-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
PubChem CID58983056
Molecular FormulaC18H23F2IrNO2
Molecular Weight515.60 g/mol
Exact Mass516.13
IUPAC Name6-(2,4-difluorobenzene-6-id-1-yl)-5,5-dimethyl-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
SMILESCC1(C)CCCN=C1c1[c-]cc(F)cc1F.[H]/[O+]=C(C)/C=C(/C)O.[Ir]
InChIInChI=1S/C13H14F2N.C5H8O2.Ir/c1-13(2)6-3-7-16-12(13)10-5-4-9(14)8-11(10)15;1-4(6)3-5(2)7;/h4,8H,3,6-7H2,1-2H3;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;
InChIKeyOWQXEENNNGJTOA-LWFKIUJUSA-O
XLogP4.38
TPSA53.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.60
LogP ≤ 54.38
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 6-(2,4-difluorobenzene-6-id-1-yl)-5,5-dimethyl-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
The IUPAC name of 6-(2,4-difluorobenzene-6-id-1-yl)-5,5-dimethyl-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium (CID 58983056) is 6-(2,4-difluorobenzene-6-id-1-yl)-5,5-dimethyl-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium.
What is the SMILES notation for 6-(2,4-difluorobenzene-6-id-1-yl)-5,5-dimethyl-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
The canonical SMILES for 6-(2,4-difluorobenzene-6-id-1-yl)-5,5-dimethyl-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium is CC1(C)CCCN=C1c1[c-]cc(F)cc1F.[H]/[O+]=C(C)/C=C(/C)O.[Ir].
What is the InChIKey of 6-(2,4-difluorobenzene-6-id-1-yl)-5,5-dimethyl-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
The InChIKey is OWQXEENNNGJTOA-LWFKIUJUSA-O. The full InChI is InChI=1S/C13H14F2N.C5H8O2.Ir/c1-13(2)6-3-7-16-12(13)10-5-4-9(14)8-11(10)15;1-4(6)3-5(2)7;/h4,8H,3,6-7H2,1-2H3;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;.
What are the key properties of 6-(2,4-difluorobenzene-6-id-1-yl)-5,5-dimethyl-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
6-(2,4-difluorobenzene-6-id-1-yl)-5,5-dimethyl-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium has a molecular weight of 515.60 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-difluorobenzene-6-id-1-yl)-5,5-dimethyl-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium is sourced from PubChem (CID 58983056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).