(E)-4-oxopent-2-en-2-olate;palladium(2+);N-(1,3,5-triaza-7λ5-phosphatricyclo[3.3.1.13,7]decan-7-ylidene)benzamide

C18H23N4O3PPd — CID 71466986

IUPAC(E)-4-oxopent-2-en-2-olate;palladium(2+);N-(1,3,5-triaza-7λ5-phosphatricyclo[3.3.1.13,7]decan-7-ylidene)benzamide
SMILESCC(=O)/C=C(\C)[O-].O=C(N=P12CN3CN(CN(C3)C1)C2)c1[c-]cccc1.[Pd+2]
InChIInChI=1S/C13H16N4OP.C5H8O2.Pd/c18-13(12-4-2-1-3-5-12)14-19-9-15-6-16(10-19)8-17(7-15)11-19;1-4(6)3-5(2)7;/h1-4H,6-11H2;3,6H,1-2H3;/q-1;;+2/p-1/b;4-3+;
InChIKeyOZPMBXBLVFKJLF-ITDJAWRYSA-M
MW480.80 g/mol
LogP1.36
Rot. Bonds2

About (E)-4-oxopent-2-en-2-olate;palladium(2+);N-(1,3,5-triaza-7λ5-phosphatricyclo[3.3.1.13,7]decan-7-ylidene)benzamide

(E)-4-oxopent-2-en-2-olate;palladium(2+);N-(1,3,5-triaza-7λ5-phosphatricyclo[3.3.1.13,7]decan-7-ylidene)benzamide (PubChem CID 71466986) has the molecular formula C18H23N4O3PPd and a molecular weight of 480.80 g/mol. Its IUPAC name is (E)-4-oxopent-2-en-2-olate;palladium(2+);N-(1,3,5-triaza-7λ5-phosphatricyclo[3.3.1.13,7]decan-7-ylidene)benzamide.

Molecular Properties

Compound Name(E)-4-oxopent-2-en-2-olate;palladium(2+);N-(1,3,5-triaza-7λ5-phosphatricyclo[3.3.1.13,7]decan-7-ylidene)benzamide
PubChem CID71466986
Molecular FormulaC18H23N4O3PPd
Molecular Weight480.80 g/mol
Exact Mass480.05
IUPAC Name(E)-4-oxopent-2-en-2-olate;palladium(2+);N-(1,3,5-triaza-7λ5-phosphatricyclo[3.3.1.13,7]decan-7-ylidene)benzamide
SMILESCC(=O)/C=C(\C)[O-].O=C(N=P12CN3CN(CN(C3)C1)C2)c1[c-]cccc1.[Pd+2]
InChIInChI=1S/C13H16N4OP.C5H8O2.Pd/c18-13(12-4-2-1-3-5-12)14-19-9-15-6-16(10-19)8-17(7-15)11-19;1-4(6)3-5(2)7;/h1-4H,6-11H2;3,6H,1-2H3;/q-1;;+2/p-1/b;4-3+;
InChIKeyOZPMBXBLVFKJLF-ITDJAWRYSA-M
XLogP1.36
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.80
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

indium(3+);tris(4-oxopent-2-en-2-olate)
CID 26667
bis((Z)-4-oxopent-2-en-2-olate);platinum(2+)
CID 5483736
gallium (Z)-4-oxopent-2-en-2-olate
CID 154828612
bis((Z)-4-oxopent-2-en-2-olate);palladium(2+)
CID 5486778
4-hydroxypent-3-en-2-one;phenylbenzene;platinum(2+)
CID 158441264
bis(iron(2+));(Z)-4-oxopent-2-en-2-olate;benzoate
CID 23332500
but-2-en-2-ylbenzene;tungsten(2+)
CID 20767133
osmium(2+);bis((Z)-4-oxopent-2-en-2-olate)
CID 22026952
tris((Z)-4-oxopent-2-en-2-olate);ytterbium(3+)
CID 14455610
aluminum tris((E)-4-oxopent-2-en-2-olate)
CID 24884163
lanthanum(3+);tris((E)-4-oxopent-2-en-2-olate)
CID 53384561
gold(1+);(Z)-4-oxopent-2-en-2-olate
CID 18374019

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxopent-2-en-2-olate;palladium(2+);N-(1,3,5-triaza-7λ5-phosphatricyclo[3.3.1.13,7]decan-7-ylidene)benzamide?
The IUPAC name of (E)-4-oxopent-2-en-2-olate;palladium(2+);N-(1,3,5-triaza-7λ5-phosphatricyclo[3.3.1.13,7]decan-7-ylidene)benzamide (CID 71466986) is (E)-4-oxopent-2-en-2-olate;palladium(2+);N-(1,3,5-triaza-7λ5-phosphatricyclo[3.3.1.13,7]decan-7-ylidene)benzamide.
What is the SMILES notation for (E)-4-oxopent-2-en-2-olate;palladium(2+);N-(1,3,5-triaza-7λ5-phosphatricyclo[3.3.1.13,7]decan-7-ylidene)benzamide?
The canonical SMILES for (E)-4-oxopent-2-en-2-olate;palladium(2+);N-(1,3,5-triaza-7λ5-phosphatricyclo[3.3.1.13,7]decan-7-ylidene)benzamide is CC(=O)/C=C(\C)[O-].O=C(N=P12CN3CN(CN(C3)C1)C2)c1[c-]cccc1.[Pd+2].
What is the InChIKey of (E)-4-oxopent-2-en-2-olate;palladium(2+);N-(1,3,5-triaza-7λ5-phosphatricyclo[3.3.1.13,7]decan-7-ylidene)benzamide?
The InChIKey is OZPMBXBLVFKJLF-ITDJAWRYSA-M. The full InChI is InChI=1S/C13H16N4OP.C5H8O2.Pd/c18-13(12-4-2-1-3-5-12)14-19-9-15-6-16(10-19)8-17(7-15)11-19;1-4(6)3-5(2)7;/h1-4H,6-11H2;3,6H,1-2H3;/q-1;;+2/p-1/b;4-3+;.
What are the key properties of (E)-4-oxopent-2-en-2-olate;palladium(2+);N-(1,3,5-triaza-7λ5-phosphatricyclo[3.3.1.13,7]decan-7-ylidene)benzamide?
(E)-4-oxopent-2-en-2-olate;palladium(2+);N-(1,3,5-triaza-7λ5-phosphatricyclo[3.3.1.13,7]decan-7-ylidene)benzamide has a molecular weight of 480.80 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxopent-2-en-2-olate;palladium(2+);N-(1,3,5-triaza-7λ5-phosphatricyclo[3.3.1.13,7]decan-7-ylidene)benzamide is sourced from PubChem (CID 71466986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).