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

C19H27IrNO3 — CID 58983062

IUPAC[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;6-(4-methoxybenzene-6-id-1-yl)-5,5-dimethyl-3,4-dihydro-2H-pyridine
SMILESCOc1c[c-]c(C2=NCCCC2(C)C)cc1.[H]/[O+]=C(C)/C=C(/C)O.[Ir]
InChIInChI=1S/C14H18NO.C5H8O2.Ir/c1-14(2)9-4-10-15-13(14)11-5-7-12(16-3)8-6-11;1-4(6)3-5(2)7;/h5,7-8H,4,9-10H2,1-3H3;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;
InChIKeyVMWDRPGJIOXPSG-LWFKIUJUSA-O
MW509.65 g/mol
LogP4.11
Rot. Bonds3

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

[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;6-(4-methoxybenzene-6-id-1-yl)-5,5-dimethyl-3,4-dihydro-2H-pyridine (PubChem CID 58983062) has the molecular formula C19H27IrNO3 and a molecular weight of 509.65 g/mol. Its IUPAC name is [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;6-(4-methoxybenzene-6-id-1-yl)-5,5-dimethyl-3,4-dihydro-2H-pyridine.

Molecular Properties

Compound Name[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;6-(4-methoxybenzene-6-id-1-yl)-5,5-dimethyl-3,4-dihydro-2H-pyridine
PubChem CID58983062
Molecular FormulaC19H27IrNO3
Molecular Weight509.65 g/mol
Exact Mass510.16
IUPAC Name[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;6-(4-methoxybenzene-6-id-1-yl)-5,5-dimethyl-3,4-dihydro-2H-pyridine
SMILESCOc1c[c-]c(C2=NCCCC2(C)C)cc1.[H]/[O+]=C(C)/C=C(/C)O.[Ir]
InChIInChI=1S/C14H18NO.C5H8O2.Ir/c1-14(2)9-4-10-15-13(14)11-5-7-12(16-3)8-6-11;1-4(6)3-5(2)7;/h5,7-8H,4,9-10H2,1-3H3;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;
InChIKeyVMWDRPGJIOXPSG-LWFKIUJUSA-O
XLogP4.11
TPSA63.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.65
LogP ≤ 54.11
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;6-(4-methoxybenzene-6-id-1-yl)-5,5-dimethyl-3,4-dihydro-2H-pyridine?
The IUPAC name of [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;6-(4-methoxybenzene-6-id-1-yl)-5,5-dimethyl-3,4-dihydro-2H-pyridine (CID 58983062) is [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;6-(4-methoxybenzene-6-id-1-yl)-5,5-dimethyl-3,4-dihydro-2H-pyridine.
What is the SMILES notation for [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;6-(4-methoxybenzene-6-id-1-yl)-5,5-dimethyl-3,4-dihydro-2H-pyridine?
The canonical SMILES for [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;6-(4-methoxybenzene-6-id-1-yl)-5,5-dimethyl-3,4-dihydro-2H-pyridine is COc1c[c-]c(C2=NCCCC2(C)C)cc1.[H]/[O+]=C(C)/C=C(/C)O.[Ir].
What is the InChIKey of [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;6-(4-methoxybenzene-6-id-1-yl)-5,5-dimethyl-3,4-dihydro-2H-pyridine?
The InChIKey is VMWDRPGJIOXPSG-LWFKIUJUSA-O. The full InChI is InChI=1S/C14H18NO.C5H8O2.Ir/c1-14(2)9-4-10-15-13(14)11-5-7-12(16-3)8-6-11;1-4(6)3-5(2)7;/h5,7-8H,4,9-10H2,1-3H3;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-(4-methoxybenzene-6-id-1-yl)-5,5-dimethyl-3,4-dihydro-2H-pyridine?
[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;6-(4-methoxybenzene-6-id-1-yl)-5,5-dimethyl-3,4-dihydro-2H-pyridine has a molecular weight of 509.65 g/mol, XLogP of 4.11, 3 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-(4-methoxybenzene-6-id-1-yl)-5,5-dimethyl-3,4-dihydro-2H-pyridine is sourced from PubChem (CID 58983062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).