palladium;bis(3-phenylprop-2-ynoic acid)

C18H12O4Pd — CID 139238294

IUPACpalladium;bis(3-phenylprop-2-ynoic acid)
SMILESO=C(O)C#Cc1ccccc1.O=C(O)C#Cc1ccccc1.[Pd]
InChIInChI=1S/2C9H6O2.Pd/c2*10-9(11)7-6-8-4-2-1-3-5-8;/h2*1-5H,(H,10,11);
InChIKeyITSCYFWFTICMAF-UHFFFAOYSA-N
MW398.71 g/mol
LogP2.24
Rot. Bonds

About palladium;bis(3-phenylprop-2-ynoic acid)

palladium;bis(3-phenylprop-2-ynoic acid) (PubChem CID 139238294) has the molecular formula C18H12O4Pd and a molecular weight of 398.71 g/mol. Its IUPAC name is palladium;bis(3-phenylprop-2-ynoic acid).

Molecular Properties

Compound Namepalladium;bis(3-phenylprop-2-ynoic acid)
PubChem CID139238294
Molecular FormulaC18H12O4Pd
Molecular Weight398.71 g/mol
Exact Mass397.98
IUPAC Namepalladium;bis(3-phenylprop-2-ynoic acid)
SMILESO=C(O)C#Cc1ccccc1.O=C(O)C#Cc1ccccc1.[Pd]
InChIInChI=1S/2C9H6O2.Pd/c2*10-9(11)7-6-8-4-2-1-3-5-8;/h2*1-5H,(H,10,11);
InChIKeyITSCYFWFTICMAF-UHFFFAOYSA-N
XLogP2.24
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.71
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-phenylprop-2-ynoyloxidanium
CID 155934787
4-(2-carboxyethynyl)benzoic acid
CID 11106139
S-(2-phenylethynyl) 3-phenylprop-2-ynethioate
CID 102375155
1,7-diphenylhepta-1,6-diyne-3,5-dione
CID 118147501
3-(3-cyanophenyl)prop-2-ynoic acid
CID 63639915
3-pyridin-3-ylprop-2-ynoic acid;hydrochloride
CID 119081448
4-phenylbut-2-ynoic acid
CID 22023702
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
2-phenylethynylbenzene;sulfur dioxide
CID 175266779
oxophosphanium;2-phenylethynylbenzene
CID 161111354
5-methylsulfanyl-1-phenylpent-1-yn-3-one
CID 126972014
3-(3-acetylphenyl)prop-2-ynoic acid
CID 170904208

Frequently Asked Questions

What is the IUPAC name of palladium;bis(3-phenylprop-2-ynoic acid)?
The IUPAC name of palladium;bis(3-phenylprop-2-ynoic acid) (CID 139238294) is palladium;bis(3-phenylprop-2-ynoic acid).
What is the SMILES notation for palladium;bis(3-phenylprop-2-ynoic acid)?
The canonical SMILES for palladium;bis(3-phenylprop-2-ynoic acid) is O=C(O)C#Cc1ccccc1.O=C(O)C#Cc1ccccc1.[Pd].
What is the InChIKey of palladium;bis(3-phenylprop-2-ynoic acid)?
The InChIKey is ITSCYFWFTICMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H6O2.Pd/c2*10-9(11)7-6-8-4-2-1-3-5-8;/h2*1-5H,(H,10,11);.
What are the key properties of palladium;bis(3-phenylprop-2-ynoic acid)?
palladium;bis(3-phenylprop-2-ynoic acid) has a molecular weight of 398.71 g/mol, XLogP of 2.24, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for palladium;bis(3-phenylprop-2-ynoic acid) is sourced from PubChem (CID 139238294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).