4-[4,6-di(pyrazol-1-yl)-1,3,5-triazin-2-yl]-N,N-diethylaniline;europium;bis((Z)-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one)

C35H30EuF6N8O4S2 — CID 156677252

IUPAC4-[4,6-di(pyrazol-1-yl)-1,3,5-triazin-2-yl]-N,N-diethylaniline;europium;bis((Z)-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one)
SMILESCCN(CC)c1ccc(-c2nc(-n3cccn3)nc(-n3cccn3)n2)cc1.O=C(/C=C(\O)c1cccs1)C(F)(F)F.O=C(/C=C(\O)c1cccs1)C(F)(F)F.[Eu]
InChIInChI=1S/C19H20N8.2C8H5F3O2S.Eu/c1-3-25(4-2)16-9-7-15(8-10-16)17-22-18(26-13-5-11-20-26)24-19(23-17)27-14-6-12-21-27;2*9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;/h5-14H,3-4H2,1-2H3;2*1-4,12H;/b;2*5-4-;
InChIKeyYTHBMTGYWWTZMC-OZITUSCZSA-N
MW956.76 g/mol
LogP8.31
Rot. Bonds10

About 4-[4,6-di(pyrazol-1-yl)-1,3,5-triazin-2-yl]-N,N-diethylaniline;europium;bis((Z)-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one)

4-[4,6-di(pyrazol-1-yl)-1,3,5-triazin-2-yl]-N,N-diethylaniline;europium;bis((Z)-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one) (PubChem CID 156677252) has the molecular formula C35H30EuF6N8O4S2 and a molecular weight of 956.76 g/mol. Its IUPAC name is 4-[4,6-di(pyrazol-1-yl)-1,3,5-triazin-2-yl]-N,N-diethylaniline;europium;bis((Z)-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one).

Molecular Properties

Compound Name4-[4,6-di(pyrazol-1-yl)-1,3,5-triazin-2-yl]-N,N-diethylaniline;europium;bis((Z)-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one)
PubChem CID156677252
Molecular FormulaC35H30EuF6N8O4S2
Molecular Weight956.76 g/mol
Exact Mass957.09
IUPAC Name4-[4,6-di(pyrazol-1-yl)-1,3,5-triazin-2-yl]-N,N-diethylaniline;europium;bis((Z)-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one)
SMILESCCN(CC)c1ccc(-c2nc(-n3cccn3)nc(-n3cccn3)n2)cc1.O=C(/C=C(\O)c1cccs1)C(F)(F)F.O=C(/C=C(\O)c1cccs1)C(F)(F)F.[Eu]
InChIInChI=1S/C19H20N8.2C8H5F3O2S.Eu/c1-3-25(4-2)16-9-7-15(8-10-16)17-22-18(26-13-5-11-20-26)24-19(23-17)27-14-6-12-21-27;2*9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;/h5-14H,3-4H2,1-2H3;2*1-4,12H;/b;2*5-4-;
InChIKeyYTHBMTGYWWTZMC-OZITUSCZSA-N
XLogP8.31
TPSA152.15 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500956.76
LogP ≤ 58.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

bis(4-[4,6-di(pyrazol-1-yl)-1,3,5-triazin-2-yl]-N,N-diethylaniline);europium(3+);4-oxo-4-thiophen-2-ylbut-2-en-2-olate;N-(thiophene-2-carbonyl)ethanimidate;1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbut-2-en-2-olate
CID 159937518
N,N,N',N'-tetramethylethane-1,2-diamine;bis(1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one);zinc
CID 171369823
CID 11983060
CID 11983060
(Z)-4,4,4-trifluoro-3-phenyl-1-thiophen-2-ylbut-2-en-1-one
CID 7124332
europium(3+);tris((Z)-4,4,4-trifluoro-3-oxo-1-thiophen-2-ylbut-1-en-1-olate)
CID 5488991
sodium (Z)-4,4,4-trifluoro-3-oxo-1-thiophen-2-ylbut-1-en-1-olate
CID 167420353
1-[4-(diethylamino)phenyl]-2-thiophen-2-ylethanone
CID 146006031
(Z)-1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one
CID 5366057
4,4,4-trifluoro-3-thiophen-2-ylbut-2-enoic acid
CID 57367558
N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]thiophene-2-carboxamide
CID 5402047
iron;tris((Z)-1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one)
CID 50930578
[4-(diethylamino)phenyl]-phenylmethanone;phenyl-(4-phenylphenyl)methanone
CID 175454528

Frequently Asked Questions

What is the IUPAC name of 4-[4,6-di(pyrazol-1-yl)-1,3,5-triazin-2-yl]-N,N-diethylaniline;europium;bis((Z)-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one)?
The IUPAC name of 4-[4,6-di(pyrazol-1-yl)-1,3,5-triazin-2-yl]-N,N-diethylaniline;europium;bis((Z)-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one) (CID 156677252) is 4-[4,6-di(pyrazol-1-yl)-1,3,5-triazin-2-yl]-N,N-diethylaniline;europium;bis((Z)-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one).
What is the SMILES notation for 4-[4,6-di(pyrazol-1-yl)-1,3,5-triazin-2-yl]-N,N-diethylaniline;europium;bis((Z)-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one)?
The canonical SMILES for 4-[4,6-di(pyrazol-1-yl)-1,3,5-triazin-2-yl]-N,N-diethylaniline;europium;bis((Z)-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one) is CCN(CC)c1ccc(-c2nc(-n3cccn3)nc(-n3cccn3)n2)cc1.O=C(/C=C(\O)c1cccs1)C(F)(F)F.O=C(/C=C(\O)c1cccs1)C(F)(F)F.[Eu].
What is the InChIKey of 4-[4,6-di(pyrazol-1-yl)-1,3,5-triazin-2-yl]-N,N-diethylaniline;europium;bis((Z)-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one)?
The InChIKey is YTHBMTGYWWTZMC-OZITUSCZSA-N. The full InChI is InChI=1S/C19H20N8.2C8H5F3O2S.Eu/c1-3-25(4-2)16-9-7-15(8-10-16)17-22-18(26-13-5-11-20-26)24-19(23-17)27-14-6-12-21-27;2*9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;/h5-14H,3-4H2,1-2H3;2*1-4,12H;/b;2*5-4-;.
What are the key properties of 4-[4,6-di(pyrazol-1-yl)-1,3,5-triazin-2-yl]-N,N-diethylaniline;europium;bis((Z)-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one)?
4-[4,6-di(pyrazol-1-yl)-1,3,5-triazin-2-yl]-N,N-diethylaniline;europium;bis((Z)-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one) has a molecular weight of 956.76 g/mol, XLogP of 8.31, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,6-di(pyrazol-1-yl)-1,3,5-triazin-2-yl]-N,N-diethylaniline;europium;bis((Z)-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one) is sourced from PubChem (CID 156677252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).