palladium(2+);(1E,5Z)-1-prop-2-enylcycloocta-1,5-diene;bis(4-(trifluoromethyl)benzenesulfonate)

C25H24F6O6PdS2 — CID 173368813

IUPACpalladium(2+);(1E,5Z)-1-prop-2-enylcycloocta-1,5-diene;bis(4-(trifluoromethyl)benzenesulfonate)
SMILESC=CC/C1=C/CC/C=C\CC1.O=S(=O)([O-])c1ccc(C(F)(F)F)cc1.O=S(=O)([O-])c1ccc(C(F)(F)F)cc1.[Pd+2]
InChIInChI=1S/C11H16.2C7H5F3O3S.Pd/c1-2-8-11-9-6-4-3-5-7-10-11;2*8-7(9,10)5-1-3-6(4-2-5)14(11,12)13;/h2-4,10H,1,5-9H2;2*1-4H,(H,11,12,13);/q;;;+2/p-2/b4-3-,11-10-;;;
InChIKeyOVAMVVLGJZZEQI-JIKVFIJDSA-L
MW705.00 g/mol
LogP6.84
Rot. Bonds4

About palladium(2+);(1E,5Z)-1-prop-2-enylcycloocta-1,5-diene;bis(4-(trifluoromethyl)benzenesulfonate)

palladium(2+);(1E,5Z)-1-prop-2-enylcycloocta-1,5-diene;bis(4-(trifluoromethyl)benzenesulfonate) (PubChem CID 173368813) has the molecular formula C25H24F6O6PdS2 and a molecular weight of 705.00 g/mol. Its IUPAC name is palladium(2+);(1E,5Z)-1-prop-2-enylcycloocta-1,5-diene;bis(4-(trifluoromethyl)benzenesulfonate).

Molecular Properties

Compound Namepalladium(2+);(1E,5Z)-1-prop-2-enylcycloocta-1,5-diene;bis(4-(trifluoromethyl)benzenesulfonate)
PubChem CID173368813
Molecular FormulaC25H24F6O6PdS2
Molecular Weight705.00 g/mol
Exact Mass704.00
IUPAC Namepalladium(2+);(1E,5Z)-1-prop-2-enylcycloocta-1,5-diene;bis(4-(trifluoromethyl)benzenesulfonate)
SMILESC=CC/C1=C/CC/C=C\CC1.O=S(=O)([O-])c1ccc(C(F)(F)F)cc1.O=S(=O)([O-])c1ccc(C(F)(F)F)cc1.[Pd+2]
InChIInChI=1S/C11H16.2C7H5F3O3S.Pd/c1-2-8-11-9-6-4-3-5-7-10-11;2*8-7(9,10)5-1-3-6(4-2-5)14(11,12)13;/h2-4,10H,1,5-9H2;2*1-4H,(H,11,12,13);/q;;;+2/p-2/b4-3-,11-10-;;;
InChIKeyOVAMVVLGJZZEQI-JIKVFIJDSA-L
XLogP6.84
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.00
LogP ≤ 56.84
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'}

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Frequently Asked Questions

What is the IUPAC name of palladium(2+);(1E,5Z)-1-prop-2-enylcycloocta-1,5-diene;bis(4-(trifluoromethyl)benzenesulfonate)?
The IUPAC name of palladium(2+);(1E,5Z)-1-prop-2-enylcycloocta-1,5-diene;bis(4-(trifluoromethyl)benzenesulfonate) (CID 173368813) is palladium(2+);(1E,5Z)-1-prop-2-enylcycloocta-1,5-diene;bis(4-(trifluoromethyl)benzenesulfonate).
What is the SMILES notation for palladium(2+);(1E,5Z)-1-prop-2-enylcycloocta-1,5-diene;bis(4-(trifluoromethyl)benzenesulfonate)?
The canonical SMILES for palladium(2+);(1E,5Z)-1-prop-2-enylcycloocta-1,5-diene;bis(4-(trifluoromethyl)benzenesulfonate) is C=CC/C1=C/CC/C=C\CC1.O=S(=O)([O-])c1ccc(C(F)(F)F)cc1.O=S(=O)([O-])c1ccc(C(F)(F)F)cc1.[Pd+2].
What is the InChIKey of palladium(2+);(1E,5Z)-1-prop-2-enylcycloocta-1,5-diene;bis(4-(trifluoromethyl)benzenesulfonate)?
The InChIKey is OVAMVVLGJZZEQI-JIKVFIJDSA-L. The full InChI is InChI=1S/C11H16.2C7H5F3O3S.Pd/c1-2-8-11-9-6-4-3-5-7-10-11;2*8-7(9,10)5-1-3-6(4-2-5)14(11,12)13;/h2-4,10H,1,5-9H2;2*1-4H,(H,11,12,13);/q;;;+2/p-2/b4-3-,11-10-;;;.
What are the key properties of palladium(2+);(1E,5Z)-1-prop-2-enylcycloocta-1,5-diene;bis(4-(trifluoromethyl)benzenesulfonate)?
palladium(2+);(1E,5Z)-1-prop-2-enylcycloocta-1,5-diene;bis(4-(trifluoromethyl)benzenesulfonate) has a molecular weight of 705.00 g/mol, XLogP of 6.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for palladium(2+);(1E,5Z)-1-prop-2-enylcycloocta-1,5-diene;bis(4-(trifluoromethyl)benzenesulfonate) is sourced from PubChem (CID 173368813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).