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

C18H23IrNO2 — CID 58983015

IUPAC5,5-dimethyl-6-phenyl-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
SMILESCC1(C)C=CCN=C1c1[c-]cccc1.[H]/[O+]=C(C)/C=C(/C)O.[Ir]
InChIInChI=1S/C13H14N.C5H8O2.Ir/c1-13(2)9-6-10-14-12(13)11-7-4-3-5-8-11;1-4(6)3-5(2)7;/h3-7,9H,10H2,1-2H3;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;
InChIKeyHXMNXGQJHHOELS-LWFKIUJUSA-O
MW477.60 g/mol
LogP3.88
Rot. Bonds2

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

5,5-dimethyl-6-phenyl-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium (PubChem CID 58983015) has the molecular formula C18H23IrNO2 and a molecular weight of 477.60 g/mol. Its IUPAC name is 5,5-dimethyl-6-phenyl-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium.

Molecular Properties

Compound Name5,5-dimethyl-6-phenyl-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
PubChem CID58983015
Molecular FormulaC18H23IrNO2
Molecular Weight477.60 g/mol
Exact Mass478.14
IUPAC Name5,5-dimethyl-6-phenyl-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
SMILESCC1(C)C=CCN=C1c1[c-]cccc1.[H]/[O+]=C(C)/C=C(/C)O.[Ir]
InChIInChI=1S/C13H14N.C5H8O2.Ir/c1-13(2)9-6-10-14-12(13)11-7-4-3-5-8-11;1-4(6)3-5(2)7;/h3-7,9H,10H2,1-2H3;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;
InChIKeyHXMNXGQJHHOELS-LWFKIUJUSA-O
XLogP3.88
TPSA53.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.60
LogP ≤ 53.88
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': 'isolated_alkene', '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-dimethyl-6-phenyl-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
The IUPAC name of 5,5-dimethyl-6-phenyl-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium (CID 58983015) is 5,5-dimethyl-6-phenyl-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium.
What is the SMILES notation for 5,5-dimethyl-6-phenyl-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
The canonical SMILES for 5,5-dimethyl-6-phenyl-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium is CC1(C)C=CCN=C1c1[c-]cccc1.[H]/[O+]=C(C)/C=C(/C)O.[Ir].
What is the InChIKey of 5,5-dimethyl-6-phenyl-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
The InChIKey is HXMNXGQJHHOELS-LWFKIUJUSA-O. The full InChI is InChI=1S/C13H14N.C5H8O2.Ir/c1-13(2)9-6-10-14-12(13)11-7-4-3-5-8-11;1-4(6)3-5(2)7;/h3-7,9H,10H2,1-2H3;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;.
What are the key properties of 5,5-dimethyl-6-phenyl-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
5,5-dimethyl-6-phenyl-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium has a molecular weight of 477.60 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-6-phenyl-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium is sourced from PubChem (CID 58983015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).