tris(3-benzylidene-6-phenylhex-5-ene-2,4-dione);bis(palladium)

C57H48O6Pd2 — CID 175947090

IUPACtris(3-benzylidene-6-phenylhex-5-ene-2,4-dione);bis(palladium)
SMILESCC(=O)C(=Cc1ccccc1)C(=O)C=Cc1ccccc1.CC(=O)C(=Cc1ccccc1)C(=O)C=Cc1ccccc1.CC(=O)C(=Cc1ccccc1)C(=O)C=Cc1ccccc1.[Pd].[Pd]
InChIInChI=1S/3C19H16O2.2Pd/c3*1-15(20)18(14-17-10-6-3-7-11-17)19(21)13-12-16-8-4-2-5-9-16;;/h3*2-14H,1H3;;
InChIKeyJCUIQUHMIWNBMB-UHFFFAOYSA-N
MW1041.85 g/mol
LogP11.82
Rot. Bonds15

About tris(3-benzylidene-6-phenylhex-5-ene-2,4-dione);bis(palladium)

tris(3-benzylidene-6-phenylhex-5-ene-2,4-dione);bis(palladium) (PubChem CID 175947090) has the molecular formula C57H48O6Pd2 and a molecular weight of 1041.85 g/mol. Its IUPAC name is tris(3-benzylidene-6-phenylhex-5-ene-2,4-dione);bis(palladium).

Molecular Properties

Compound Nametris(3-benzylidene-6-phenylhex-5-ene-2,4-dione);bis(palladium)
PubChem CID175947090
Molecular FormulaC57H48O6Pd2
Molecular Weight1041.85 g/mol
Exact Mass1040.15
IUPAC Nametris(3-benzylidene-6-phenylhex-5-ene-2,4-dione);bis(palladium)
SMILESCC(=O)C(=Cc1ccccc1)C(=O)C=Cc1ccccc1.CC(=O)C(=Cc1ccccc1)C(=O)C=Cc1ccccc1.CC(=O)C(=Cc1ccccc1)C(=O)C=Cc1ccccc1.[Pd].[Pd]
InChIInChI=1S/3C19H16O2.2Pd/c3*1-15(20)18(14-17-10-6-3-7-11-17)19(21)13-12-16-8-4-2-5-9-16;;/h3*2-14H,1H3;;
InChIKeyJCUIQUHMIWNBMB-UHFFFAOYSA-N
XLogP11.82
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001041.85
LogP ≤ 511.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

phenyl 2-benzylidene-3-oxo-5-phenylpent-4-enoate
CID 140997270
(3E,4Z)-3-benzylidene-4-(1-hydroxyethylidene)hexane-2,5-dione
CID 102207031
(4E)-1,5-diphenylpenta-1,4-dien-3-one;propan-2-one
CID 158678637
(2Z)-2-benzylidene-N,N-diethyl-3-oxobutanamide
CID 2185858
(1Z,4Z)-1,5-diphenylpenta-1,4-dien-3-one;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one;palladium
CID 154825040
tris((1E,4E)-1,5-diphenylpenta-1,4-dien-3-one);bis(palladium)
CID 140752753
2-methyl-3-phenylprop-2-enoic acid;3-phenylprop-2-enoic acid
CID 67448795
acetic acid;stilbene
CID 172803728
(E)-2-oxo-4-phenylbut-3-enoate
CID 6994167
potassium 2-oxo-4-phenylbut-3-enoate
CID 67784014
tris(4-benzylidene-1-phenylheptadec-1-en-3-one);bis(palladium)
CID 173000326
bis(4-benzylidene-1-phenylheptadec-1-en-3-one);palladium
CID 87961389

Frequently Asked Questions

What is the IUPAC name of tris(3-benzylidene-6-phenylhex-5-ene-2,4-dione);bis(palladium)?
The IUPAC name of tris(3-benzylidene-6-phenylhex-5-ene-2,4-dione);bis(palladium) (CID 175947090) is tris(3-benzylidene-6-phenylhex-5-ene-2,4-dione);bis(palladium).
What is the SMILES notation for tris(3-benzylidene-6-phenylhex-5-ene-2,4-dione);bis(palladium)?
The canonical SMILES for tris(3-benzylidene-6-phenylhex-5-ene-2,4-dione);bis(palladium) is CC(=O)C(=Cc1ccccc1)C(=O)C=Cc1ccccc1.CC(=O)C(=Cc1ccccc1)C(=O)C=Cc1ccccc1.CC(=O)C(=Cc1ccccc1)C(=O)C=Cc1ccccc1.[Pd].[Pd].
What is the InChIKey of tris(3-benzylidene-6-phenylhex-5-ene-2,4-dione);bis(palladium)?
The InChIKey is JCUIQUHMIWNBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/3C19H16O2.2Pd/c3*1-15(20)18(14-17-10-6-3-7-11-17)19(21)13-12-16-8-4-2-5-9-16;;/h3*2-14H,1H3;;.
What are the key properties of tris(3-benzylidene-6-phenylhex-5-ene-2,4-dione);bis(palladium)?
tris(3-benzylidene-6-phenylhex-5-ene-2,4-dione);bis(palladium) has a molecular weight of 1041.85 g/mol, XLogP of 11.82, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3-benzylidene-6-phenylhex-5-ene-2,4-dione);bis(palladium) is sourced from PubChem (CID 175947090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).