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

C19H26FIrNO2 — CID 58983285

IUPAC6-(4-fluoro-3-methylbenzene-6-id-1-yl)-5,5-dimethyl-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
SMILESCc1cc(C2=NCCCC2(C)C)[c-]cc1F.[H]/[O+]=C(C)/C=C(/C)O.[Ir]
InChIInChI=1S/C14H17FN.C5H8O2.Ir/c1-10-9-11(5-6-12(10)15)13-14(2,3)7-4-8-16-13;1-4(6)3-5(2)7;/h6,9H,4,7-8H2,1-3H3;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;
InChIKeyCOKMDFVXJWRMOW-LWFKIUJUSA-O
MW511.64 g/mol
LogP4.55
Rot. Bonds2

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

6-(4-fluoro-3-methylbenzene-6-id-1-yl)-5,5-dimethyl-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium (PubChem CID 58983285) has the molecular formula C19H26FIrNO2 and a molecular weight of 511.64 g/mol. Its IUPAC name is 6-(4-fluoro-3-methylbenzene-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-(4-fluoro-3-methylbenzene-6-id-1-yl)-5,5-dimethyl-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
PubChem CID58983285
Molecular FormulaC19H26FIrNO2
Molecular Weight511.64 g/mol
Exact Mass512.16
IUPAC Name6-(4-fluoro-3-methylbenzene-6-id-1-yl)-5,5-dimethyl-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
SMILESCc1cc(C2=NCCCC2(C)C)[c-]cc1F.[H]/[O+]=C(C)/C=C(/C)O.[Ir]
InChIInChI=1S/C14H17FN.C5H8O2.Ir/c1-10-9-11(5-6-12(10)15)13-14(2,3)7-4-8-16-13;1-4(6)3-5(2)7;/h6,9H,4,7-8H2,1-3H3;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;
InChIKeyCOKMDFVXJWRMOW-LWFKIUJUSA-O
XLogP4.55
TPSA53.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.64
LogP ≤ 54.55
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-(4-fluoro-3-methylbenzene-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-(4-fluoro-3-methylbenzene-6-id-1-yl)-5,5-dimethyl-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium (CID 58983285) is 6-(4-fluoro-3-methylbenzene-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-(4-fluoro-3-methylbenzene-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-(4-fluoro-3-methylbenzene-6-id-1-yl)-5,5-dimethyl-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium is Cc1cc(C2=NCCCC2(C)C)[c-]cc1F.[H]/[O+]=C(C)/C=C(/C)O.[Ir].
What is the InChIKey of 6-(4-fluoro-3-methylbenzene-6-id-1-yl)-5,5-dimethyl-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
The InChIKey is COKMDFVXJWRMOW-LWFKIUJUSA-O. The full InChI is InChI=1S/C14H17FN.C5H8O2.Ir/c1-10-9-11(5-6-12(10)15)13-14(2,3)7-4-8-16-13;1-4(6)3-5(2)7;/h6,9H,4,7-8H2,1-3H3;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;.
What are the key properties of 6-(4-fluoro-3-methylbenzene-6-id-1-yl)-5,5-dimethyl-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
6-(4-fluoro-3-methylbenzene-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 511.64 g/mol, XLogP of 4.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluoro-3-methylbenzene-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 58983285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).