N-[[5-[4-(dimethylamino)phenyl]-6-phenyl-2,3-dihydro-1,4-dioxin-2-yl]methyl]-1,10-phenanthroline-2-carboxamide;samarium;(Z)-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one

C40H33F3N4O5SSm — CID 21349108

IUPACN-[[5-[4-(dimethylamino)phenyl]-6-phenyl-2,3-dihydro-1,4-dioxin-2-yl]methyl]-1,10-phenanthroline-2-carboxamide;samarium;(Z)-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one
SMILESCN(C)c1ccc(C2=C(c3ccccc3)OC(CNC(=O)c3ccc4ccc5cccnc5c4n3)CO2)cc1.O=C(/C=C(\O)c1cccs1)C(F)(F)F.[Sm]
InChIInChI=1S/C32H28N4O3.C8H5F3O2S.Sm/c1-36(2)25-15-12-24(13-16-25)30-31(23-7-4-3-5-8-23)39-26(20-38-30)19-34-32(37)27-17-14-22-11-10-21-9-6-18-33-28(21)29(22)35-27;9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;/h3-18,26H,19-20H2,1-2H3,(H,34,37);1-4,12H;/b;5-4-;
InChIKeyVMJXEDIPBUGHTC-FXHNQCOHSA-N
MW889.15 g/mol
LogP8.30
Rot. Bonds8

About N-[[5-[4-(dimethylamino)phenyl]-6-phenyl-2,3-dihydro-1,4-dioxin-2-yl]methyl]-1,10-phenanthroline-2-carboxamide;samarium;(Z)-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one

N-[[5-[4-(dimethylamino)phenyl]-6-phenyl-2,3-dihydro-1,4-dioxin-2-yl]methyl]-1,10-phenanthroline-2-carboxamide;samarium;(Z)-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one (PubChem CID 21349108) has the molecular formula C40H33F3N4O5SSm and a molecular weight of 889.15 g/mol. Its IUPAC name is N-[[5-[4-(dimethylamino)phenyl]-6-phenyl-2,3-dihydro-1,4-dioxin-2-yl]methyl]-1,10-phenanthroline-2-carboxamide;samarium;(Z)-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one.

Molecular Properties

Compound NameN-[[5-[4-(dimethylamino)phenyl]-6-phenyl-2,3-dihydro-1,4-dioxin-2-yl]methyl]-1,10-phenanthroline-2-carboxamide;samarium;(Z)-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one
PubChem CID21349108
Molecular FormulaC40H33F3N4O5SSm
Molecular Weight889.15 g/mol
Exact Mass890.13
IUPAC NameN-[[5-[4-(dimethylamino)phenyl]-6-phenyl-2,3-dihydro-1,4-dioxin-2-yl]methyl]-1,10-phenanthroline-2-carboxamide;samarium;(Z)-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one
SMILESCN(C)c1ccc(C2=C(c3ccccc3)OC(CNC(=O)c3ccc4ccc5cccnc5c4n3)CO2)cc1.O=C(/C=C(\O)c1cccs1)C(F)(F)F.[Sm]
InChIInChI=1S/C32H28N4O3.C8H5F3O2S.Sm/c1-36(2)25-15-12-24(13-16-25)30-31(23-7-4-3-5-8-23)39-26(20-38-30)19-34-32(37)27-17-14-22-11-10-21-9-6-18-33-28(21)29(22)35-27;9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;/h3-18,26H,19-20H2,1-2H3,(H,34,37);1-4,12H;/b;5-4-;
InChIKeyVMJXEDIPBUGHTC-FXHNQCOHSA-N
XLogP8.30
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.15
LogP ≤ 58.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze N-[[5-[4-(dimethylamino)phenyl]-6-phenyl-2,3-dihydro-1,4-dioxin-2-yl]methyl]-1,10-phenanthroline-2-carboxamide;samarium;(Z)-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one with MolForge

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Related Compounds

N-[[5-[4-(dimethylamino)phenyl]-6-phenyl-2,3-dihydro-1,4-dioxin-2-yl]methyl]-1,10-phenanthroline-2-carboxamide;europium;(Z)-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one
CID 21349106
N-[[5-[4-(dimethylamino)phenyl]-6-phenyl-2,3-dihydro-1,4-dioxin-2-yl]methyl]-1,10-phenanthroline-2-carboxamide;samarium;1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one
CID 160209812
N-[[5-[4-(dimethylamino)phenyl]-6-phenyl-2,3-dihydro-1,4-dioxin-2-yl]methyl]-1,10-phenanthroline-2-carboxamide;europium;1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one
CID 161921105
4,5-Dihydrophenanthrene-4,5-diide;europium;europium(2+);3-hydroxy-1,3-diphenylprop-2-en-1-one;1,10-phenanthroline;4,4,4-trifluoro-1-thiophen-2-ylbut-2-ene-1,3-diol
CID 162273930
N-[[5-[4-(dimethylamino)phenyl]-6-phenyl-2,3-dihydro-1,4-dioxin-2-yl]methyl]-1,10-phenanthroline-2-carboxamide
CID 21349107

Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-(dimethylamino)phenyl]-6-phenyl-2,3-dihydro-1,4-dioxin-2-yl]methyl]-1,10-phenanthroline-2-carboxamide;samarium;(Z)-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one?
The IUPAC name of N-[[5-[4-(dimethylamino)phenyl]-6-phenyl-2,3-dihydro-1,4-dioxin-2-yl]methyl]-1,10-phenanthroline-2-carboxamide;samarium;(Z)-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one (CID 21349108) is N-[[5-[4-(dimethylamino)phenyl]-6-phenyl-2,3-dihydro-1,4-dioxin-2-yl]methyl]-1,10-phenanthroline-2-carboxamide;samarium;(Z)-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one.
What is the SMILES notation for N-[[5-[4-(dimethylamino)phenyl]-6-phenyl-2,3-dihydro-1,4-dioxin-2-yl]methyl]-1,10-phenanthroline-2-carboxamide;samarium;(Z)-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one?
The canonical SMILES for N-[[5-[4-(dimethylamino)phenyl]-6-phenyl-2,3-dihydro-1,4-dioxin-2-yl]methyl]-1,10-phenanthroline-2-carboxamide;samarium;(Z)-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one is CN(C)c1ccc(C2=C(c3ccccc3)OC(CNC(=O)c3ccc4ccc5cccnc5c4n3)CO2)cc1.O=C(/C=C(\O)c1cccs1)C(F)(F)F.[Sm].
What is the InChIKey of N-[[5-[4-(dimethylamino)phenyl]-6-phenyl-2,3-dihydro-1,4-dioxin-2-yl]methyl]-1,10-phenanthroline-2-carboxamide;samarium;(Z)-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one?
The InChIKey is VMJXEDIPBUGHTC-FXHNQCOHSA-N. The full InChI is InChI=1S/C32H28N4O3.C8H5F3O2S.Sm/c1-36(2)25-15-12-24(13-16-25)30-31(23-7-4-3-5-8-23)39-26(20-38-30)19-34-32(37)27-17-14-22-11-10-21-9-6-18-33-28(21)29(22)35-27;9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;/h3-18,26H,19-20H2,1-2H3,(H,34,37);1-4,12H;/b;5-4-;.
What are the key properties of N-[[5-[4-(dimethylamino)phenyl]-6-phenyl-2,3-dihydro-1,4-dioxin-2-yl]methyl]-1,10-phenanthroline-2-carboxamide;samarium;(Z)-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one?
N-[[5-[4-(dimethylamino)phenyl]-6-phenyl-2,3-dihydro-1,4-dioxin-2-yl]methyl]-1,10-phenanthroline-2-carboxamide;samarium;(Z)-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one has a molecular weight of 889.15 g/mol, XLogP of 8.30, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[4-(dimethylamino)phenyl]-6-phenyl-2,3-dihydro-1,4-dioxin-2-yl]methyl]-1,10-phenanthroline-2-carboxamide;samarium;(Z)-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one is sourced from PubChem (CID 21349108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).