4,4-diphenylbut-3-en-2-one;palladium

C16H13OPd- — CID 174269775

IUPAC4,4-diphenylbut-3-en-2-one;palladium
SMILESCC(=O)[C-]=C(c1ccccc1)c1ccccc1.[Pd]
InChIInChI=1S/C16H13O.Pd/c1-13(17)12-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15;/h2-11H,1H3;/q-1;
InChIKeyLEYVJSIIXDZIRB-UHFFFAOYSA-N
MW327.70 g/mol
LogP3.51
Rot. Bonds3

About 4,4-diphenylbut-3-en-2-one;palladium

4,4-diphenylbut-3-en-2-one;palladium (PubChem CID 174269775) has the molecular formula C16H13OPd- and a molecular weight of 327.70 g/mol. Its IUPAC name is 4,4-diphenylbut-3-en-2-one;palladium.

Molecular Properties

Compound Name4,4-diphenylbut-3-en-2-one;palladium
PubChem CID174269775
Molecular FormulaC16H13OPd-
Molecular Weight327.70 g/mol
Exact Mass327.00
IUPAC Name4,4-diphenylbut-3-en-2-one;palladium
SMILESCC(=O)[C-]=C(c1ccccc1)c1ccccc1.[Pd]
InChIInChI=1S/C16H13O.Pd/c1-13(17)12-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15;/h2-11H,1H3;/q-1;
InChIKeyLEYVJSIIXDZIRB-UHFFFAOYSA-N
XLogP3.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.70
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(cyclotetradecaheptaenyl)ethanone
CID 90871438
lithium 1-phenylethanone
CID 22269591
iron;1-phenylethanone
CID 70488357
acetic acid;1-phenylethanone
CID 159392478
potassium 1-phenylethanone
CID 19980201
1-phenylethanone;hydrate;hydrochloride
CID 21258111
ethane;1-phenylethanone;propan-2-one
CID 91456675
CID 173404741
CID 173404741
acetic acid;diphenylmethanone;hydrate
CID 161284686
2-methyl-3-phenylbut-2-enedioic acid
CID 54439323
(Z)-2-methyl-3-phenylbut-2-enedioic acid
CID 66610285
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505

Frequently Asked Questions

What is the IUPAC name of 4,4-diphenylbut-3-en-2-one;palladium?
The IUPAC name of 4,4-diphenylbut-3-en-2-one;palladium (CID 174269775) is 4,4-diphenylbut-3-en-2-one;palladium.
What is the SMILES notation for 4,4-diphenylbut-3-en-2-one;palladium?
The canonical SMILES for 4,4-diphenylbut-3-en-2-one;palladium is CC(=O)[C-]=C(c1ccccc1)c1ccccc1.[Pd].
What is the InChIKey of 4,4-diphenylbut-3-en-2-one;palladium?
The InChIKey is LEYVJSIIXDZIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13O.Pd/c1-13(17)12-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15;/h2-11H,1H3;/q-1;.
What are the key properties of 4,4-diphenylbut-3-en-2-one;palladium?
4,4-diphenylbut-3-en-2-one;palladium has a molecular weight of 327.70 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diphenylbut-3-en-2-one;palladium is sourced from PubChem (CID 174269775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).