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

C18H23IrNO3 — CID 58983150

IUPAC5,5-dimethyl-6-phenyl-3,4-dihydropyridin-2-one;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
SMILESCC1(C)CCC(=O)N=C1c1[c-]cccc1.[H]/[O+]=C(C)/C=C(/C)O.[Ir]
InChIInChI=1S/C13H14NO.C5H8O2.Ir/c1-13(2)9-8-11(15)14-12(13)10-6-4-3-5-7-10;1-4(6)3-5(2)7;/h3-6H,8-9H2,1-2H3;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;
InChIKeyNFBGCDNUHZMUBP-LWFKIUJUSA-O
MW493.60 g/mol
LogP3.63
Rot. Bonds2

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

5,5-dimethyl-6-phenyl-3,4-dihydropyridin-2-one;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium (PubChem CID 58983150) has the molecular formula C18H23IrNO3 and a molecular weight of 493.60 g/mol. Its IUPAC name is 5,5-dimethyl-6-phenyl-3,4-dihydropyridin-2-one;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium.

Molecular Properties

Compound Name5,5-dimethyl-6-phenyl-3,4-dihydropyridin-2-one;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
PubChem CID58983150
Molecular FormulaC18H23IrNO3
Molecular Weight493.60 g/mol
Exact Mass494.13
IUPAC Name5,5-dimethyl-6-phenyl-3,4-dihydropyridin-2-one;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
SMILESCC1(C)CCC(=O)N=C1c1[c-]cccc1.[H]/[O+]=C(C)/C=C(/C)O.[Ir]
InChIInChI=1S/C13H14NO.C5H8O2.Ir/c1-13(2)9-8-11(15)14-12(13)10-6-4-3-5-7-10;1-4(6)3-5(2)7;/h3-6H,8-9H2,1-2H3;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;
InChIKeyNFBGCDNUHZMUBP-LWFKIUJUSA-O
XLogP3.63
TPSA71.06 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 53.63
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-dimethyl-6-phenyl-3,4-dihydropyridin-2-one;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
The IUPAC name of 5,5-dimethyl-6-phenyl-3,4-dihydropyridin-2-one;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium (CID 58983150) is 5,5-dimethyl-6-phenyl-3,4-dihydropyridin-2-one;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium.
What is the SMILES notation for 5,5-dimethyl-6-phenyl-3,4-dihydropyridin-2-one;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
The canonical SMILES for 5,5-dimethyl-6-phenyl-3,4-dihydropyridin-2-one;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium is CC1(C)CCC(=O)N=C1c1[c-]cccc1.[H]/[O+]=C(C)/C=C(/C)O.[Ir].
What is the InChIKey of 5,5-dimethyl-6-phenyl-3,4-dihydropyridin-2-one;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
The InChIKey is NFBGCDNUHZMUBP-LWFKIUJUSA-O. The full InChI is InChI=1S/C13H14NO.C5H8O2.Ir/c1-13(2)9-8-11(15)14-12(13)10-6-4-3-5-7-10;1-4(6)3-5(2)7;/h3-6H,8-9H2,1-2H3;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;.
What are the key properties of 5,5-dimethyl-6-phenyl-3,4-dihydropyridin-2-one;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
5,5-dimethyl-6-phenyl-3,4-dihydropyridin-2-one;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium has a molecular weight of 493.60 g/mol, XLogP of 3.63, 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-3,4-dihydropyridin-2-one;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium is sourced from PubChem (CID 58983150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).