palladium;prop-1-ene;tricyclohexylphosphane;bis(2,2,2-trifluoroacetic acid)

C25H40F6O4PPd- — CID 173048816

IUPACpalladium;prop-1-ene;tricyclohexylphosphane;bis(2,2,2-trifluoroacetic acid)
SMILESC1CCC(P(C2CCCCC2)C2CCCCC2)CC1.C=C[CH2-].O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[Pd]
InChIInChI=1S/C18H33P.C3H5.2C2HF3O2.Pd/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-2;2*3-2(4,5)1(6)7;/h16-18H,1-15H2;3H,1-2H2;2*(H,6,7);/q;-1;;;
InChIKeyMILOXPSNLGNSLE-UHFFFAOYSA-N
MW655.97 g/mol
LogP8.74
Rot. Bonds3

About palladium;prop-1-ene;tricyclohexylphosphane;bis(2,2,2-trifluoroacetic acid)

palladium;prop-1-ene;tricyclohexylphosphane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 173048816) has the molecular formula C25H40F6O4PPd- and a molecular weight of 655.97 g/mol. Its IUPAC name is palladium;prop-1-ene;tricyclohexylphosphane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Namepalladium;prop-1-ene;tricyclohexylphosphane;bis(2,2,2-trifluoroacetic acid)
PubChem CID173048816
Molecular FormulaC25H40F6O4PPd-
Molecular Weight655.97 g/mol
Exact Mass655.16
IUPAC Namepalladium;prop-1-ene;tricyclohexylphosphane;bis(2,2,2-trifluoroacetic acid)
SMILESC1CCC(P(C2CCCCC2)C2CCCCC2)CC1.C=C[CH2-].O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[Pd]
InChIInChI=1S/C18H33P.C3H5.2C2HF3O2.Pd/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-2;2*3-2(4,5)1(6)7;/h16-18H,1-15H2;3H,1-2H2;2*(H,6,7);/q;-1;;;
InChIKeyMILOXPSNLGNSLE-UHFFFAOYSA-N
XLogP8.74
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.97
LogP ≤ 58.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of palladium;prop-1-ene;tricyclohexylphosphane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of palladium;prop-1-ene;tricyclohexylphosphane;bis(2,2,2-trifluoroacetic acid) (CID 173048816) is palladium;prop-1-ene;tricyclohexylphosphane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for palladium;prop-1-ene;tricyclohexylphosphane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for palladium;prop-1-ene;tricyclohexylphosphane;bis(2,2,2-trifluoroacetic acid) is C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.C=C[CH2-].O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[Pd].
What is the InChIKey of palladium;prop-1-ene;tricyclohexylphosphane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MILOXPSNLGNSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33P.C3H5.2C2HF3O2.Pd/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-2;2*3-2(4,5)1(6)7;/h16-18H,1-15H2;3H,1-2H2;2*(H,6,7);/q;-1;;;.
What are the key properties of palladium;prop-1-ene;tricyclohexylphosphane;bis(2,2,2-trifluoroacetic acid)?
palladium;prop-1-ene;tricyclohexylphosphane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 655.97 g/mol, XLogP of 8.74, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for palladium;prop-1-ene;tricyclohexylphosphane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 173048816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).