bis(5-benzyl-6-phenylhex-3-en-2-one);palladium(2+)

C38H38O2Pd — CID 175418386

IUPACbis(5-benzyl-6-phenylhex-3-en-2-one);palladium(2+)
SMILESCC(=O)/[C-]=C\C(Cc1ccccc1)Cc1ccccc1.CC(=O)/[C-]=C\C(Cc1ccccc1)Cc1ccccc1.[Pd+2]
InChIInChI=1S/2C19H19O.Pd/c2*1-16(20)12-13-19(14-17-8-4-2-5-9-17)15-18-10-6-3-7-11-18;/h2*2-11,13,19H,14-15H2,1H3;/q2*-1;+2
InChIKeyJBSATLCADIAYKM-UHFFFAOYSA-N
MW633.14 g/mol
LogP8.07
Rot. Bonds12

About bis(5-benzyl-6-phenylhex-3-en-2-one);palladium(2+)

bis(5-benzyl-6-phenylhex-3-en-2-one);palladium(2+) (PubChem CID 175418386) has the molecular formula C38H38O2Pd and a molecular weight of 633.14 g/mol. Its IUPAC name is bis(5-benzyl-6-phenylhex-3-en-2-one);palladium(2+).

Molecular Properties

Compound Namebis(5-benzyl-6-phenylhex-3-en-2-one);palladium(2+)
PubChem CID175418386
Molecular FormulaC38H38O2Pd
Molecular Weight633.14 g/mol
Exact Mass632.19
IUPAC Namebis(5-benzyl-6-phenylhex-3-en-2-one);palladium(2+)
SMILESCC(=O)/[C-]=C\C(Cc1ccccc1)Cc1ccccc1.CC(=O)/[C-]=C\C(Cc1ccccc1)Cc1ccccc1.[Pd+2]
InChIInChI=1S/2C19H19O.Pd/c2*1-16(20)12-13-19(14-17-8-4-2-5-9-17)15-18-10-6-3-7-11-18;/h2*2-11,13,19H,14-15H2,1H3;/q2*-1;+2
InChIKeyJBSATLCADIAYKM-UHFFFAOYSA-N
XLogP8.07
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.14
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

(2S)-2-benzyl-5-methylhex-4-enal
CID 11424225
3-benzylhexane-2,5-dione
CID 58379257
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193
(2S)-2-benzylbut-3-en-1-ol
CID 11084196
(3S)-3-chloro-4-phenylbutan-2-one
CID 93194172
2-amino-3-phenylpropanoic acid;ethane
CID 91596942
(3E)-3-(bromomethylidene)-4-hydroxy-5-phenylpentan-2-one
CID 10945463
(3R)-3-benzylpent-4-enoic acid
CID 124641906
benzene;1-phenylpropan-2-one
CID 21430852
(2R)-2-iodo-3-phenylpropanoic acid
CID 98007642
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
5-amino-6-phenylhexan-2-one
CID 90094782

Frequently Asked Questions

What is the IUPAC name of bis(5-benzyl-6-phenylhex-3-en-2-one);palladium(2+)?
The IUPAC name of bis(5-benzyl-6-phenylhex-3-en-2-one);palladium(2+) (CID 175418386) is bis(5-benzyl-6-phenylhex-3-en-2-one);palladium(2+).
What is the SMILES notation for bis(5-benzyl-6-phenylhex-3-en-2-one);palladium(2+)?
The canonical SMILES for bis(5-benzyl-6-phenylhex-3-en-2-one);palladium(2+) is CC(=O)/[C-]=C\C(Cc1ccccc1)Cc1ccccc1.CC(=O)/[C-]=C\C(Cc1ccccc1)Cc1ccccc1.[Pd+2].
What is the InChIKey of bis(5-benzyl-6-phenylhex-3-en-2-one);palladium(2+)?
The InChIKey is JBSATLCADIAYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H19O.Pd/c2*1-16(20)12-13-19(14-17-8-4-2-5-9-17)15-18-10-6-3-7-11-18;/h2*2-11,13,19H,14-15H2,1H3;/q2*-1;+2.
What are the key properties of bis(5-benzyl-6-phenylhex-3-en-2-one);palladium(2+)?
bis(5-benzyl-6-phenylhex-3-en-2-one);palladium(2+) has a molecular weight of 633.14 g/mol, XLogP of 8.07, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-benzyl-6-phenylhex-3-en-2-one);palladium(2+) is sourced from PubChem (CID 175418386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).