bis(diphenylphosphorylbenzene);europium;(Z)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one

C44H35EuF3O4P2S — CID 176775929

IUPACbis(diphenylphosphorylbenzene);europium;(Z)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one
SMILESO=C(/C=C(\O)C(F)(F)F)c1cccs1.O=P(c1ccccc1)(c1ccccc1)c1ccccc1.O=P(c1ccccc1)(c1ccccc1)c1ccccc1.[Eu]
InChIInChI=1S/2C18H15OP.C8H5F3O2S.Eu/c2*19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)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;1-4,13H;/b;;7-4-;
InChIKeyBTMGLSJEVVQUNW-YOFGYEOWSA-N
MW930.73 g/mol
LogP9.59
Rot. Bonds8

About bis(diphenylphosphorylbenzene);europium;(Z)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one

bis(diphenylphosphorylbenzene);europium;(Z)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one (PubChem CID 176775929) has the molecular formula C44H35EuF3O4P2S and a molecular weight of 930.73 g/mol. Its IUPAC name is bis(diphenylphosphorylbenzene);europium;(Z)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one.

Molecular Properties

Compound Namebis(diphenylphosphorylbenzene);europium;(Z)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one
PubChem CID176775929
Molecular FormulaC44H35EuF3O4P2S
Molecular Weight930.73 g/mol
Exact Mass931.09
IUPAC Namebis(diphenylphosphorylbenzene);europium;(Z)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one
SMILESO=C(/C=C(\O)C(F)(F)F)c1cccs1.O=P(c1ccccc1)(c1ccccc1)c1ccccc1.O=P(c1ccccc1)(c1ccccc1)c1ccccc1.[Eu]
InChIInChI=1S/2C18H15OP.C8H5F3O2S.Eu/c2*19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)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;1-4,13H;/b;;7-4-;
InChIKeyBTMGLSJEVVQUNW-YOFGYEOWSA-N
XLogP9.59
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500930.73
LogP ≤ 59.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

europium;methane;4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one;trimethyl-[(trimethylazaniumyl)methyl]azanium
CID 161209792
N,N,N',N'-tetramethylethane-1,2-diamine;bis((E)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one);zinc
CID 172913454
N,N,N',N'-tetramethylethane-1,2-diamine;(Z)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one;(E)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one;zinc
CID 178186212
(Z)-4,4,4-trifluoro-3-phenyl-1-thiophen-2-ylbut-2-en-1-one
CID 7124332
2-chloro-N'-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbut-2-en-2-yl)benzohydrazide
CID 3302598
4,4,4-trifluoro-3-thiophen-2-ylbut-2-enoic acid
CID 57367558
3-acetyl-1-thiophen-2-ylpent-2-ene-1,4-dione
CID 178078508
hafnium;tetrakis((Z)-4,4,4-trifluoro-3-hydroxy-1-phenylbut-2-en-1-one)
CID 135667027
N-[(E)-2,2,2-trifluoroethylideneamino]thiophene-2-carboxamide
CID 177392116
(Z)-3-amino-1-thiophen-2-ylbut-2-en-1-one
CID 59145780
2-oxo-2-thiophen-2-ylacetaldehyde
CID 5272214
(Z)-3-chloro-4,4-dimethyl-1-thiophen-2-ylpent-2-en-1-one
CID 154635046

Frequently Asked Questions

What is the IUPAC name of bis(diphenylphosphorylbenzene);europium;(Z)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one?
The IUPAC name of bis(diphenylphosphorylbenzene);europium;(Z)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one (CID 176775929) is bis(diphenylphosphorylbenzene);europium;(Z)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one.
What is the SMILES notation for bis(diphenylphosphorylbenzene);europium;(Z)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one?
The canonical SMILES for bis(diphenylphosphorylbenzene);europium;(Z)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one is O=C(/C=C(\O)C(F)(F)F)c1cccs1.O=P(c1ccccc1)(c1ccccc1)c1ccccc1.O=P(c1ccccc1)(c1ccccc1)c1ccccc1.[Eu].
What is the InChIKey of bis(diphenylphosphorylbenzene);europium;(Z)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one?
The InChIKey is BTMGLSJEVVQUNW-YOFGYEOWSA-N. The full InChI is InChI=1S/2C18H15OP.C8H5F3O2S.Eu/c2*19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)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;1-4,13H;/b;;7-4-;.
What are the key properties of bis(diphenylphosphorylbenzene);europium;(Z)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one?
bis(diphenylphosphorylbenzene);europium;(Z)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one has a molecular weight of 930.73 g/mol, XLogP of 9.59, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(diphenylphosphorylbenzene);europium;(Z)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one is sourced from PubChem (CID 176775929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).