europium;1,10-phenanthroline;[(Z)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-enylidene]oxidanium

C20H14EuF3N2O2S+ — CID 58660899

IUPACeuropium;1,10-phenanthroline;[(Z)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-enylidene]oxidanium
SMILES[Eu].[H]/[O+]=C(/C=C(\O)C(F)(F)F)c1cccs1.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C12H8N2.C8H5F3O2S.Eu/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;/h1-8H;1-4,13H;/p+1/b;7-4-;
InChIKeyAYPJKQHFSAOCIE-XTXOHDESSA-O
MW555.37 g/mol
LogP5.43
Rot. Bonds2

About europium;1,10-phenanthroline;[(Z)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-enylidene]oxidanium

europium;1,10-phenanthroline;[(Z)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-enylidene]oxidanium (PubChem CID 58660899) has the molecular formula C20H14EuF3N2O2S+ and a molecular weight of 555.37 g/mol. Its IUPAC name is europium;1,10-phenanthroline;[(Z)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-enylidene]oxidanium.

Molecular Properties

Compound Nameeuropium;1,10-phenanthroline;[(Z)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-enylidene]oxidanium
PubChem CID58660899
Molecular FormulaC20H14EuF3N2O2S+
Molecular Weight555.37 g/mol
Exact Mass555.99
IUPAC Nameeuropium;1,10-phenanthroline;[(Z)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-enylidene]oxidanium
SMILES[Eu].[H]/[O+]=C(/C=C(\O)C(F)(F)F)c1cccs1.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C12H8N2.C8H5F3O2S.Eu/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;/h1-8H;1-4,13H;/p+1/b;7-4-;
InChIKeyAYPJKQHFSAOCIE-XTXOHDESSA-O
XLogP5.43
TPSA67.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.37
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', '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;[(Z)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-enylidene]oxidanium?
The IUPAC name of europium;1,10-phenanthroline;[(Z)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-enylidene]oxidanium (CID 58660899) is europium;1,10-phenanthroline;[(Z)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-enylidene]oxidanium.
What is the SMILES notation for europium;1,10-phenanthroline;[(Z)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-enylidene]oxidanium?
The canonical SMILES for europium;1,10-phenanthroline;[(Z)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-enylidene]oxidanium is [Eu].[H]/[O+]=C(/C=C(\O)C(F)(F)F)c1cccs1.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of europium;1,10-phenanthroline;[(Z)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-enylidene]oxidanium?
The InChIKey is AYPJKQHFSAOCIE-XTXOHDESSA-O. The full InChI is InChI=1S/C12H8N2.C8H5F3O2S.Eu/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;/h1-8H;1-4,13H;/p+1/b;7-4-;.
What are the key properties of europium;1,10-phenanthroline;[(Z)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-enylidene]oxidanium?
europium;1,10-phenanthroline;[(Z)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-enylidene]oxidanium has a molecular weight of 555.37 g/mol, XLogP of 5.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for europium;1,10-phenanthroline;[(Z)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-enylidene]oxidanium is sourced from PubChem (CID 58660899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).