copper;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol;bis(triphenylphosphanium)

C44H41CuF3O2P2S+2 — CID 6394941

IUPACcopper;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol;bis(triphenylphosphanium)
SMILESOC(CC(O)C(F)(F)F)c1cccs1.[Cu].c1ccc([PH+](c2ccccc2)c2ccccc2)cc1.c1ccc([PH+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15P.C8H9F3O2S.Cu/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;/h2*1-15H;1-3,5,7,12-13H,4H2;/p+2
InChIKeyMBUJIDGQFZOOHQ-UHFFFAOYSA-P
MW816.37 g/mol
LogP8.45
Rot. Bonds9

About copper;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol;bis(triphenylphosphanium)

copper;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol;bis(triphenylphosphanium) (PubChem CID 6394941) has the molecular formula C44H41CuF3O2P2S+2 and a molecular weight of 816.37 g/mol. Its IUPAC name is copper;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol;bis(triphenylphosphanium).

Molecular Properties

Compound Namecopper;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol;bis(triphenylphosphanium)
PubChem CID6394941
Molecular FormulaC44H41CuF3O2P2S+2
Molecular Weight816.37 g/mol
Exact Mass815.15
IUPAC Namecopper;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol;bis(triphenylphosphanium)
SMILESOC(CC(O)C(F)(F)F)c1cccs1.[Cu].c1ccc([PH+](c2ccccc2)c2ccccc2)cc1.c1ccc([PH+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15P.C8H9F3O2S.Cu/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;/h2*1-15H;1-3,5,7,12-13H,4H2;/p+2
InChIKeyMBUJIDGQFZOOHQ-UHFFFAOYSA-P
XLogP8.45
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.37
LogP ≤ 58.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of copper;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol;bis(triphenylphosphanium)?
The IUPAC name of copper;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol;bis(triphenylphosphanium) (CID 6394941) is copper;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol;bis(triphenylphosphanium).
What is the SMILES notation for copper;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol;bis(triphenylphosphanium)?
The canonical SMILES for copper;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol;bis(triphenylphosphanium) is OC(CC(O)C(F)(F)F)c1cccs1.[Cu].c1ccc([PH+](c2ccccc2)c2ccccc2)cc1.c1ccc([PH+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of copper;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol;bis(triphenylphosphanium)?
The InChIKey is MBUJIDGQFZOOHQ-UHFFFAOYSA-P. The full InChI is InChI=1S/2C18H15P.C8H9F3O2S.Cu/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;/h2*1-15H;1-3,5,7,12-13H,4H2;/p+2.
What are the key properties of copper;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol;bis(triphenylphosphanium)?
copper;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol;bis(triphenylphosphanium) has a molecular weight of 816.37 g/mol, XLogP of 8.45, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for copper;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol;bis(triphenylphosphanium) is sourced from PubChem (CID 6394941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).