tris((1Z)-1-(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)-2,2,2-trifluoroethanolate);1,10-phenanthroline;samarium(3+)

C51H38F9N2O12Sm — CID 139160325

IUPACtris((1Z)-1-(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)-2,2,2-trifluoroethanolate);1,10-phenanthroline;samarium(3+)
SMILESCOc1cc2c(cc1OC)C(=O)/C(=C(\[O-])C(F)(F)F)C2.COc1cc2c(cc1OC)C(=O)/C(=C(\[O-])C(F)(F)F)C2.COc1cc2c(cc1OC)C(=O)/C(=C(\[O-])C(F)(F)F)C2.[Sm+3].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/3C13H11F3O4.C12H8N2.Sm/c3*1-19-9-4-6-3-8(12(18)13(14,15)16)11(17)7(6)5-10(9)20-2;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h3*4-5,18H,3H2,1-2H3;1-8H;/q;;;;+3/p-3/b3*12-8-;;
InChIKeyDTNBOTWGNBQUGQ-DGDJPUNNSA-K
MW1192.21 g/mol
LogP7.64
Rot. Bonds6

About tris((1Z)-1-(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)-2,2,2-trifluoroethanolate);1,10-phenanthroline;samarium(3+)

tris((1Z)-1-(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)-2,2,2-trifluoroethanolate);1,10-phenanthroline;samarium(3+) (PubChem CID 139160325) has the molecular formula C51H38F9N2O12Sm and a molecular weight of 1192.21 g/mol. Its IUPAC name is tris((1Z)-1-(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)-2,2,2-trifluoroethanolate);1,10-phenanthroline;samarium(3+).

Molecular Properties

Compound Nametris((1Z)-1-(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)-2,2,2-trifluoroethanolate);1,10-phenanthroline;samarium(3+)
PubChem CID139160325
Molecular FormulaC51H38F9N2O12Sm
Molecular Weight1192.21 g/mol
Exact Mass1193.15
IUPAC Nametris((1Z)-1-(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)-2,2,2-trifluoroethanolate);1,10-phenanthroline;samarium(3+)
SMILESCOc1cc2c(cc1OC)C(=O)/C(=C(\[O-])C(F)(F)F)C2.COc1cc2c(cc1OC)C(=O)/C(=C(\[O-])C(F)(F)F)C2.COc1cc2c(cc1OC)C(=O)/C(=C(\[O-])C(F)(F)F)C2.[Sm+3].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/3C13H11F3O4.C12H8N2.Sm/c3*1-19-9-4-6-3-8(12(18)13(14,15)16)11(17)7(6)5-10(9)20-2;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h3*4-5,18H,3H2,1-2H3;1-8H;/q;;;;+3/p-3/b3*12-8-;;
InChIKeyDTNBOTWGNBQUGQ-DGDJPUNNSA-K
XLogP7.64
TPSA201.55 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001192.21
LogP ≤ 57.64
H-Bond Donors ≤ 50
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

dysprosium(3+);1,10-phenanthroline;tris((Z)-1,1,1-trifluoro-4-(4-methoxyphenyl)-4-oxobut-2-en-2-olate)
CID 139205035
tris((1Z)-1-(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)-2,2,2-trifluoroethanolate);neodymium(3+);1,10-phenanthroline
CID 168340690
Di-mu-oxido-bis[(4-formyl-2-methoxyphenolato-kappaO^1^)oxido(1,10-phenanthroline-kappa^2^N,N')vanadium(V)]
CID 139077252
Bis(3,4-dimethoxybenzoato-kappa^2^O,O')(1,10-phenanthroline-kappa^2^N,N')copper(II)
CID 139078097
Dicopper;tetrakis(4-formyl-2-methoxyphenolate);bis(1,10-phenanthroline);hexahydrate
CID 139204651
Triaqua(1,10-phenanthroline-kappa^2^N,N')(2,4,5-trifluoro-3-methoxybenzoato-kappaO^1^)cobalt(II) 2,4,5-trifluoro-3-methoxybenzoate
CID 168326347
1-(3,4-Dimethoxyphenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)ethanone
CID 90486695
CID 135215580
CID 135215580
2-[1-(7,7-Dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-9,9-dimethylfluoren-4-yl]-8-phenyl-1,10-phenanthroline
CID 168136102
2-[7-(7,7-Dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-9,9-dimethylfluoren-2-yl]-1,10-phenanthroline
CID 168136119
2-[1-(7,7-Dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-9,9-dimethylfluoren-4-yl]-1,10-phenanthroline
CID 168136152
2-[4-(7,7-Dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-9,9-dimethylfluoren-1-yl]-1,10-phenanthroline
CID 168136157

Frequently Asked Questions

What is the IUPAC name of tris((1Z)-1-(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)-2,2,2-trifluoroethanolate);1,10-phenanthroline;samarium(3+)?
The IUPAC name of tris((1Z)-1-(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)-2,2,2-trifluoroethanolate);1,10-phenanthroline;samarium(3+) (CID 139160325) is tris((1Z)-1-(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)-2,2,2-trifluoroethanolate);1,10-phenanthroline;samarium(3+).
What is the SMILES notation for tris((1Z)-1-(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)-2,2,2-trifluoroethanolate);1,10-phenanthroline;samarium(3+)?
The canonical SMILES for tris((1Z)-1-(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)-2,2,2-trifluoroethanolate);1,10-phenanthroline;samarium(3+) is COc1cc2c(cc1OC)C(=O)/C(=C(\[O-])C(F)(F)F)C2.COc1cc2c(cc1OC)C(=O)/C(=C(\[O-])C(F)(F)F)C2.COc1cc2c(cc1OC)C(=O)/C(=C(\[O-])C(F)(F)F)C2.[Sm+3].c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of tris((1Z)-1-(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)-2,2,2-trifluoroethanolate);1,10-phenanthroline;samarium(3+)?
The InChIKey is DTNBOTWGNBQUGQ-DGDJPUNNSA-K. The full InChI is InChI=1S/3C13H11F3O4.C12H8N2.Sm/c3*1-19-9-4-6-3-8(12(18)13(14,15)16)11(17)7(6)5-10(9)20-2;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h3*4-5,18H,3H2,1-2H3;1-8H;/q;;;;+3/p-3/b3*12-8-;;.
What are the key properties of tris((1Z)-1-(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)-2,2,2-trifluoroethanolate);1,10-phenanthroline;samarium(3+)?
tris((1Z)-1-(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)-2,2,2-trifluoroethanolate);1,10-phenanthroline;samarium(3+) has a molecular weight of 1192.21 g/mol, XLogP of 7.64, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tris((1Z)-1-(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)-2,2,2-trifluoroethanolate);1,10-phenanthroline;samarium(3+) is sourced from PubChem (CID 139160325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).