europium;1,10-phenanthroline;tris(4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one)

C36H23EuF9N2O6S3 — CID 158941542

IUPACeuropium;1,10-phenanthroline;tris(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=C(C=C(O)C(F)(F)F)c1cccs1.O=C(C=C(O)C(F)(F)F)c1cccs1.[Eu].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C12H8N2.3C8H5F3O2S.Eu/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;3*9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;/h1-8H;3*1-4,13H;
InChIKeyTZMUIUOWVAGEIF-UHFFFAOYSA-N
MW998.73 g/mol
LogP11.59
Rot. Bonds6

About europium;1,10-phenanthroline;tris(4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one)

europium;1,10-phenanthroline;tris(4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one) (PubChem CID 158941542) has the molecular formula C36H23EuF9N2O6S3 and a molecular weight of 998.73 g/mol. Its IUPAC name is europium;1,10-phenanthroline;tris(4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one).

Molecular Properties

Compound Nameeuropium;1,10-phenanthroline;tris(4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one)
PubChem CID158941542
Molecular FormulaC36H23EuF9N2O6S3
Molecular Weight998.73 g/mol
Exact Mass998.98
IUPAC Nameeuropium;1,10-phenanthroline;tris(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=C(C=C(O)C(F)(F)F)c1cccs1.O=C(C=C(O)C(F)(F)F)c1cccs1.[Eu].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C12H8N2.3C8H5F3O2S.Eu/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;3*9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;/h1-8H;3*1-4,13H;
InChIKeyTZMUIUOWVAGEIF-UHFFFAOYSA-N
XLogP11.59
TPSA137.68 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500998.73
LogP ≤ 511.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of europium;1,10-phenanthroline;tris(4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one)?
The IUPAC name of europium;1,10-phenanthroline;tris(4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one) (CID 158941542) is europium;1,10-phenanthroline;tris(4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one).
What is the SMILES notation for europium;1,10-phenanthroline;tris(4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one)?
The canonical SMILES for europium;1,10-phenanthroline;tris(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=C(C=C(O)C(F)(F)F)c1cccs1.O=C(C=C(O)C(F)(F)F)c1cccs1.[Eu].c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of europium;1,10-phenanthroline;tris(4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one)?
The InChIKey is TZMUIUOWVAGEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2.3C8H5F3O2S.Eu/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;3*9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;/h1-8H;3*1-4,13H;.
What are the key properties of europium;1,10-phenanthroline;tris(4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one)?
europium;1,10-phenanthroline;tris(4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one) has a molecular weight of 998.73 g/mol, XLogP of 11.59, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for europium;1,10-phenanthroline;tris(4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one) is sourced from PubChem (CID 158941542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).