(E)-but-2-ene;palladium(2+);tricyclohexylphosphane;trifluoromethanesulfonate

C23H40F3O3PPdS — CID 22335882

IUPAC(E)-but-2-ene;palladium(2+);tricyclohexylphosphane;trifluoromethanesulfonate
SMILESC1CCC(P(C2CCCCC2)C2CCCCC2)CC1.O=S(=O)([O-])C(F)(F)F.[CH2-]/C=C/C.[Pd+2]
InChIInChI=1S/C18H33P.C4H7.CHF3O3S.Pd/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-4-2;2-1(3,4)8(5,6)7;/h16-18H,1-15H2;3-4H,1H2,2H3;(H,5,6,7);/q;-1;;+2/p-1/b;4-3+;;
InChIKeyIEMZLRBZWMCLAJ-NXZCPFRHSA-M
MW591.03 g/mol
LogP7.91
Rot. Bonds3

About (E)-but-2-ene;palladium(2+);tricyclohexylphosphane;trifluoromethanesulfonate

(E)-but-2-ene;palladium(2+);tricyclohexylphosphane;trifluoromethanesulfonate (PubChem CID 22335882) has the molecular formula C23H40F3O3PPdS and a molecular weight of 591.03 g/mol. Its IUPAC name is (E)-but-2-ene;palladium(2+);tricyclohexylphosphane;trifluoromethanesulfonate.

Molecular Properties

Compound Name(E)-but-2-ene;palladium(2+);tricyclohexylphosphane;trifluoromethanesulfonate
PubChem CID22335882
Molecular FormulaC23H40F3O3PPdS
Molecular Weight591.03 g/mol
Exact Mass590.14
IUPAC Name(E)-but-2-ene;palladium(2+);tricyclohexylphosphane;trifluoromethanesulfonate
SMILESC1CCC(P(C2CCCCC2)C2CCCCC2)CC1.O=S(=O)([O-])C(F)(F)F.[CH2-]/C=C/C.[Pd+2]
InChIInChI=1S/C18H33P.C4H7.CHF3O3S.Pd/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-4-2;2-1(3,4)8(5,6)7;/h16-18H,1-15H2;3-4H,1H2,2H3;(H,5,6,7);/q;-1;;+2/p-1/b;4-3+;;
InChIKeyIEMZLRBZWMCLAJ-NXZCPFRHSA-M
XLogP7.91
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.03
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

tricyclohexylphosphane;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 158312526
palladium;prop-1-ene;tricyclohexylphosphane;bis(2,2,2-trifluoroacetic acid)
CID 173048816
4-methylbenzenesulfonate;palladium(2+);prop-1-ene;tricyclohexylphosphane
CID 22633800
palladium(2+);bis(tricyclohexylphosphane);diacetate
CID 11983532
dicyclohexyl(methyl)sulfanium;trifluoromethanesulfonate
CID 19044031
2-methylbut-2-ene;tricyclohexylphosphane
CID 174792774
bis(acetonitrile);ditert-butyl(dicyclohexylphosphanylmethyl)phosphane;palladium(2+);bis(trifluoromethanesulfonate)
CID 11115539
(1Z,5Z)-cycloocta-1,5-diene;cyclooctyl-[(1S,2S)-2-[cyclooctyl(methyl)phosphanyl]cyclopentyl]-methylphosphane;rhodium;trifluoromethanesulfonate
CID 11029015
formic acid;bis(tricyclohexylphosphane)
CID 174436191
tri(cyclododecyl)phosphane
CID 19065577
tri(cyclooctyl)phosphane
CID 12970661
silane;tricyclohexylphosphane
CID 158384701

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-ene;palladium(2+);tricyclohexylphosphane;trifluoromethanesulfonate?
The IUPAC name of (E)-but-2-ene;palladium(2+);tricyclohexylphosphane;trifluoromethanesulfonate (CID 22335882) is (E)-but-2-ene;palladium(2+);tricyclohexylphosphane;trifluoromethanesulfonate.
What is the SMILES notation for (E)-but-2-ene;palladium(2+);tricyclohexylphosphane;trifluoromethanesulfonate?
The canonical SMILES for (E)-but-2-ene;palladium(2+);tricyclohexylphosphane;trifluoromethanesulfonate is C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.O=S(=O)([O-])C(F)(F)F.[CH2-]/C=C/C.[Pd+2].
What is the InChIKey of (E)-but-2-ene;palladium(2+);tricyclohexylphosphane;trifluoromethanesulfonate?
The InChIKey is IEMZLRBZWMCLAJ-NXZCPFRHSA-M. The full InChI is InChI=1S/C18H33P.C4H7.CHF3O3S.Pd/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-4-2;2-1(3,4)8(5,6)7;/h16-18H,1-15H2;3-4H,1H2,2H3;(H,5,6,7);/q;-1;;+2/p-1/b;4-3+;;.
What are the key properties of (E)-but-2-ene;palladium(2+);tricyclohexylphosphane;trifluoromethanesulfonate?
(E)-but-2-ene;palladium(2+);tricyclohexylphosphane;trifluoromethanesulfonate has a molecular weight of 591.03 g/mol, XLogP of 7.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-ene;palladium(2+);tricyclohexylphosphane;trifluoromethanesulfonate is sourced from PubChem (CID 22335882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).