(5Z)-cycloocta-1,5-diene;palladium(2+);bis(trifluoromethanesulfonate)

C10H12F6O6PdS2 — CID 173368817

IUPAC(5Z)-cycloocta-1,5-diene;palladium(2+);bis(trifluoromethanesulfonate)
SMILESC1=CCC/C=C\CC1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Pd+2]
InChIInChI=1S/C8H12.2CHF3O3S.Pd/c1-2-4-6-8-7-5-3-1;2*2-1(3,4)8(5,6)7;/h1-2,7-8H,3-6H2;2*(H,5,6,7);/q;;;+2/p-2/b2-1-,8-7?;;;
InChIKeyGATPBRNJOZFUOC-PGUQZTAYSA-L
MW512.74 g/mol
LogP2.77
Rot. Bonds

About (5Z)-cycloocta-1,5-diene;palladium(2+);bis(trifluoromethanesulfonate)

(5Z)-cycloocta-1,5-diene;palladium(2+);bis(trifluoromethanesulfonate) (PubChem CID 173368817) has the molecular formula C10H12F6O6PdS2 and a molecular weight of 512.74 g/mol. Its IUPAC name is (5Z)-cycloocta-1,5-diene;palladium(2+);bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name(5Z)-cycloocta-1,5-diene;palladium(2+);bis(trifluoromethanesulfonate)
PubChem CID173368817
Molecular FormulaC10H12F6O6PdS2
Molecular Weight512.74 g/mol
Exact Mass511.90
IUPAC Name(5Z)-cycloocta-1,5-diene;palladium(2+);bis(trifluoromethanesulfonate)
SMILESC1=CCC/C=C\CC1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Pd+2]
InChIInChI=1S/C8H12.2CHF3O3S.Pd/c1-2-4-6-8-7-5-3-1;2*2-1(3,4)8(5,6)7;/h1-2,7-8H,3-6H2;2*(H,5,6,7);/q;;;+2/p-2/b2-1-,8-7?;;;
InChIKeyGATPBRNJOZFUOC-PGUQZTAYSA-L
XLogP2.77
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.74
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

bis(cycloocta-1,4-diene);rhodium(3+);tris(trifluoromethanesulfonate)
CID 162251054
pentakis(trifluoromethanesulfonate);vanadium
CID 140617079
scandium(3+);bis(trifluoromethanesulfonate)
CID 135121751
CID 170997250
CID 170997250
dodecakis(cerium(3+));(trifluoromethanesulfonate)
CID 173221749
dilithium;hydride;trifluoromethanesulfonate
CID 173362891
(1Z,5Z)-cycloocta-1,5-diene;(2S,5S)-1-[2-[(2S,5S)-2,5-dimethylphospholan-1-yl]ethyl]-2,5-dimethylphospholane;rhodium;trifluoromethanesulfonate
CID 10984986
benzene;cycloocta-1,5-diene;trifluoromethanesulfonic acid
CID 160685071
lanthanum(3+);tris(trifluoromethanesulfonate);hydrate
CID 71311383
oxygen(2-);bis(trifluoromethanesulfonate);zirconium(4+)
CID 24866233
copper;bis(trifluoromethanesulfonate);trihydrate
CID 140682148
lanthanum(3+);trifluoromethanesulfonate;hydrate
CID 22625223

Frequently Asked Questions

What is the IUPAC name of (5Z)-cycloocta-1,5-diene;palladium(2+);bis(trifluoromethanesulfonate)?
The IUPAC name of (5Z)-cycloocta-1,5-diene;palladium(2+);bis(trifluoromethanesulfonate) (CID 173368817) is (5Z)-cycloocta-1,5-diene;palladium(2+);bis(trifluoromethanesulfonate).
What is the SMILES notation for (5Z)-cycloocta-1,5-diene;palladium(2+);bis(trifluoromethanesulfonate)?
The canonical SMILES for (5Z)-cycloocta-1,5-diene;palladium(2+);bis(trifluoromethanesulfonate) is C1=CCC/C=C\CC1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Pd+2].
What is the InChIKey of (5Z)-cycloocta-1,5-diene;palladium(2+);bis(trifluoromethanesulfonate)?
The InChIKey is GATPBRNJOZFUOC-PGUQZTAYSA-L. The full InChI is InChI=1S/C8H12.2CHF3O3S.Pd/c1-2-4-6-8-7-5-3-1;2*2-1(3,4)8(5,6)7;/h1-2,7-8H,3-6H2;2*(H,5,6,7);/q;;;+2/p-2/b2-1-,8-7?;;;.
What are the key properties of (5Z)-cycloocta-1,5-diene;palladium(2+);bis(trifluoromethanesulfonate)?
(5Z)-cycloocta-1,5-diene;palladium(2+);bis(trifluoromethanesulfonate) has a molecular weight of 512.74 g/mol, XLogP of 2.77, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-cycloocta-1,5-diene;palladium(2+);bis(trifluoromethanesulfonate) is sourced from PubChem (CID 173368817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).