tetrakis([4-[5-(4-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate);bis(palladium)

C84H72O20Pd2 — CID 173130070

IUPACtetrakis([4-[5-(4-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate);bis(palladium)
SMILESCC(=O)Oc1ccc(C=CC(=O)C=Cc2ccc(OC(C)=O)cc2)cc1.CC(=O)Oc1ccc(C=CC(=O)C=Cc2ccc(OC(C)=O)cc2)cc1.CC(=O)Oc1ccc(C=CC(=O)C=Cc2ccc(OC(C)=O)cc2)cc1.CC(=O)Oc1ccc(C=CC(=O)C=Cc2ccc(OC(C)=O)cc2)cc1.[Pd].[Pd]
InChIInChI=1S/4C21H18O5.2Pd/c4*1-15(22)25-20-11-5-17(6-12-20)3-9-19(24)10-4-18-7-13-21(14-8-18)26-16(2)23;;/h4*3-14H,1-2H3;;
InChIKeyUZPMHOKLBRTTDH-UHFFFAOYSA-N
MW1614.32 g/mol
LogP15.33
Rot. Bonds24

About tetrakis([4-[5-(4-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate);bis(palladium)

tetrakis([4-[5-(4-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate);bis(palladium) (PubChem CID 173130070) has the molecular formula C84H72O20Pd2 and a molecular weight of 1614.32 g/mol. Its IUPAC name is tetrakis([4-[5-(4-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate);bis(palladium).

Molecular Properties

Compound Nametetrakis([4-[5-(4-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate);bis(palladium)
PubChem CID173130070
Molecular FormulaC84H72O20Pd2
Molecular Weight1614.32 g/mol
Exact Mass1612.27
IUPAC Nametetrakis([4-[5-(4-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate);bis(palladium)
SMILESCC(=O)Oc1ccc(C=CC(=O)C=Cc2ccc(OC(C)=O)cc2)cc1.CC(=O)Oc1ccc(C=CC(=O)C=Cc2ccc(OC(C)=O)cc2)cc1.CC(=O)Oc1ccc(C=CC(=O)C=Cc2ccc(OC(C)=O)cc2)cc1.CC(=O)Oc1ccc(C=CC(=O)C=Cc2ccc(OC(C)=O)cc2)cc1.[Pd].[Pd]
InChIInChI=1S/4C21H18O5.2Pd/c4*1-15(22)25-20-11-5-17(6-12-20)3-9-19(24)10-4-18-7-13-21(14-8-18)26-16(2)23;;/h4*3-14H,1-2H3;;
InChIKeyUZPMHOKLBRTTDH-UHFFFAOYSA-N
XLogP15.33
TPSA278.68 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds24
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001614.32
LogP ≤ 515.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Related Compounds

(4-aminophenyl) (E)-3-(4-acetyloxyphenyl)prop-2-enoate
CID 146213732
[3-[(4E)-5-(3-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate
CID 5356080
[3-[(1Z,4Z)-5-(3-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate
CID 92532658
[3-[(4E)-5-(3-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate
CID 5356079
[4-[(E)-4,4,4-trifluorobut-1-enyl]phenyl] acetate
CID 125476360
[4-[(E)-5-(4-acetyloxyphenyl)-3-oxopent-4-enyl]phenyl] acetate
CID 102288396
[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] acetate
CID 139234412
[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] acetate
CID 139234416
[4-[(E)-3-chloroprop-1-enyl]phenyl] acetate
CID 22770523
1-(4-methoxyphenyl)-5-[4-(1,2,2-trifluoroethenoxy)phenyl]penta-1,4-dien-3-one
CID 54520299
(3-fluorophenyl) (E)-3-(4-acetyloxyphenyl)prop-2-enoate
CID 175109275
[4-[(E)-2-(3-acetyloxy-5-methylphenyl)ethenyl]phenyl] acetate
CID 59301729

Frequently Asked Questions

What is the IUPAC name of tetrakis([4-[5-(4-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate);bis(palladium)?
The IUPAC name of tetrakis([4-[5-(4-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate);bis(palladium) (CID 173130070) is tetrakis([4-[5-(4-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate);bis(palladium).
What is the SMILES notation for tetrakis([4-[5-(4-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate);bis(palladium)?
The canonical SMILES for tetrakis([4-[5-(4-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate);bis(palladium) is CC(=O)Oc1ccc(C=CC(=O)C=Cc2ccc(OC(C)=O)cc2)cc1.CC(=O)Oc1ccc(C=CC(=O)C=Cc2ccc(OC(C)=O)cc2)cc1.CC(=O)Oc1ccc(C=CC(=O)C=Cc2ccc(OC(C)=O)cc2)cc1.CC(=O)Oc1ccc(C=CC(=O)C=Cc2ccc(OC(C)=O)cc2)cc1.[Pd].[Pd].
What is the InChIKey of tetrakis([4-[5-(4-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate);bis(palladium)?
The InChIKey is UZPMHOKLBRTTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/4C21H18O5.2Pd/c4*1-15(22)25-20-11-5-17(6-12-20)3-9-19(24)10-4-18-7-13-21(14-8-18)26-16(2)23;;/h4*3-14H,1-2H3;;.
What are the key properties of tetrakis([4-[5-(4-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate);bis(palladium)?
tetrakis([4-[5-(4-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate);bis(palladium) has a molecular weight of 1614.32 g/mol, XLogP of 15.33, 24 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis([4-[5-(4-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate);bis(palladium) is sourced from PubChem (CID 173130070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).