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

C61H57EuF3N17O6S3 — CID 159937518

IUPACbis(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
SMILESC/C([O-])=N/C(=O)c1cccs1.CC([O-])=CC(=O)c1cccs1.CCN(CC)c1ccc(-c2nc(-n3cccn3)nc(-n3cccn3)n2)cc1.CCN(CC)c1ccc(-c2nc(-n3cccn3)nc(-n3cccn3)n2)cc1.O=C(C=C([O-])C(F)(F)F)c1cccs1.[Eu+3]
InChIInChI=1S/2C19H20N8.C8H5F3O2S.C8H8O2S.C7H7NO2S.Eu/c2*1-3-25(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;9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;1-6(9)5-7(10)8-3-2-4-11-8;1-5(9)8-7(10)6-3-2-4-11-6;/h2*5-14H,3-4H2,1-2H3;1-4,13H;2-5,9H,1H3;2-4H,1H3,(H,8,9,10);/q;;;;;+3/p-3
InChIKeyOALGNGCFGQMRHM-UHFFFAOYSA-K
MW1429.40 g/mol
LogP9.11
Rot. Bonds17

About 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

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 (PubChem CID 159937518) has the molecular formula C61H57EuF3N17O6S3 and a molecular weight of 1429.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis(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
PubChem CID159937518
Molecular FormulaC61H57EuF3N17O6S3
Molecular Weight1429.40 g/mol
Exact Mass1429.30
IUPAC Namebis(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
SMILESC/C([O-])=N/C(=O)c1cccs1.CC([O-])=CC(=O)c1cccs1.CCN(CC)c1ccc(-c2nc(-n3cccn3)nc(-n3cccn3)n2)cc1.CCN(CC)c1ccc(-c2nc(-n3cccn3)nc(-n3cccn3)n2)cc1.O=C(C=C([O-])C(F)(F)F)c1cccs1.[Eu+3]
InChIInChI=1S/2C19H20N8.C8H5F3O2S.C8H8O2S.C7H7NO2S.Eu/c2*1-3-25(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;9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;1-6(9)5-7(10)8-3-2-4-11-8;1-5(9)8-7(10)6-3-2-4-11-6;/h2*5-14H,3-4H2,1-2H3;1-4,13H;2-5,9H,1H3;2-4H,1H3,(H,8,9,10);/q;;;;;+3/p-3
InChIKeyOALGNGCFGQMRHM-UHFFFAOYSA-K
XLogP9.11
TPSA287.85 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds17
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001429.40
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
(Z)-4,4,4-trifluoro-3-phenyl-1-thiophen-2-ylbut-2-en-1-one
CID 7124332
N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;gadolinium(3+);tetrakis((Z)-1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbut-2-en-2-olate)
CID 139049263
3-acetyl-1-thiophen-2-ylpent-2-ene-1,4-dione
CID 178078508
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
N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]thiophene-2-carboxamide
CID 5402047
4-[4,6-bis(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]-N,N-diethylaniline
CID 46220133
europium(3+);tris((Z)-4,4,4-trifluoro-3-oxo-1-thiophen-2-ylbut-1-en-1-olate)
CID 5488991
1-[4-(diethylamino)phenyl]-2-thiophen-2-ylethanone
CID 146006031
4,4,4-trifluoro-3-thiophen-2-ylbut-2-enoic acid
CID 57367558
sodium (E)-1,1,1-trifluoro-4-oxo-4-pyridin-4-ylbut-2-en-2-olate
CID 23688301

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C([O-])=N/C(=O)c1cccs1.CC([O-])=CC(=O)c1cccs1.CCN(CC)c1ccc(-c2nc(-n3cccn3)nc(-n3cccn3)n2)cc1.CCN(CC)c1ccc(-c2nc(-n3cccn3)nc(-n3cccn3)n2)cc1.O=C(C=C([O-])C(F)(F)F)c1cccs1.[Eu+3].
What is the InChIKey of 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?
The InChIKey is OALGNGCFGQMRHM-UHFFFAOYSA-K. The full InChI is InChI=1S/2C19H20N8.C8H5F3O2S.C8H8O2S.C7H7NO2S.Eu/c2*1-3-25(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;9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;1-6(9)5-7(10)8-3-2-4-11-8;1-5(9)8-7(10)6-3-2-4-11-6;/h2*5-14H,3-4H2,1-2H3;1-4,13H;2-5,9H,1H3;2-4H,1H3,(H,8,9,10);/q;;;;;+3/p-3.
What are the key properties of 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?
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 has a molecular weight of 1429.40 g/mol, XLogP of 9.11, 17 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159937518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).