chloroform;1,10-phenanthroline;samarium(3+);tris((1Z)-2,2,2-trifluoro-1-(3-oxo-1H-inden-2-ylidene)ethanolate)

C46H27Cl3F9N2O6Sm — CID 139137239

IUPACchloroform;1,10-phenanthroline;samarium(3+);tris((1Z)-2,2,2-trifluoro-1-(3-oxo-1H-inden-2-ylidene)ethanolate)
SMILESClC(Cl)Cl.O=C1/C(=C(\[O-])C(F)(F)F)Cc2ccccc21.O=C1/C(=C(\[O-])C(F)(F)F)Cc2ccccc21.O=C1/C(=C(\[O-])C(F)(F)F)Cc2ccccc21.[Sm+3].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C12H8N2.3C11H7F3O2.CHCl3.Sm/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;3*12-11(13,14)10(16)8-5-6-3-1-2-4-7(6)9(8)15;2-1(3)4;/h1-8H;3*1-4,16H,5H2;1H;/q;;;;;+3/p-3/b;3*10-8-;;
InChIKeyXJJZUNGTJCOCOB-QCEFXLDMSA-K
MW1131.43 g/mol
LogP9.58
Rot. Bonds

About chloroform;1,10-phenanthroline;samarium(3+);tris((1Z)-2,2,2-trifluoro-1-(3-oxo-1H-inden-2-ylidene)ethanolate)

chloroform;1,10-phenanthroline;samarium(3+);tris((1Z)-2,2,2-trifluoro-1-(3-oxo-1H-inden-2-ylidene)ethanolate) (PubChem CID 139137239) has the molecular formula C46H27Cl3F9N2O6Sm and a molecular weight of 1131.43 g/mol. Its IUPAC name is chloroform;1,10-phenanthroline;samarium(3+);tris((1Z)-2,2,2-trifluoro-1-(3-oxo-1H-inden-2-ylidene)ethanolate).

Molecular Properties

Compound Namechloroform;1,10-phenanthroline;samarium(3+);tris((1Z)-2,2,2-trifluoro-1-(3-oxo-1H-inden-2-ylidene)ethanolate)
PubChem CID139137239
Molecular FormulaC46H27Cl3F9N2O6Sm
Molecular Weight1131.43 g/mol
Exact Mass1131.00
IUPAC Namechloroform;1,10-phenanthroline;samarium(3+);tris((1Z)-2,2,2-trifluoro-1-(3-oxo-1H-inden-2-ylidene)ethanolate)
SMILESClC(Cl)Cl.O=C1/C(=C(\[O-])C(F)(F)F)Cc2ccccc21.O=C1/C(=C(\[O-])C(F)(F)F)Cc2ccccc21.O=C1/C(=C(\[O-])C(F)(F)F)Cc2ccccc21.[Sm+3].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C12H8N2.3C11H7F3O2.CHCl3.Sm/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;3*12-11(13,14)10(16)8-5-6-3-1-2-4-7(6)9(8)15;2-1(3)4;/h1-8H;3*1-4,16H,5H2;1H;/q;;;;;+3/p-3/b;3*10-8-;;
InChIKeyXJJZUNGTJCOCOB-QCEFXLDMSA-K
XLogP9.58
TPSA146.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001131.43
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

europium(3+);2-pyridin-2-ylpyridine;tris((1Z)-2,2,2-trifluoro-1-(3-oxo-1H-inden-2-ylidene)ethanolate)
CID 139137236
2-pyridin-2-ylpyridine;samarium(3+);tris((1Z)-2,2,2-trifluoro-1-(3-oxo-1H-inden-2-ylidene)ethanolate)
CID 139137238
bis(europium(3+));bis(1,10-phenanthroline);hexakis((1Z)-2,2,2-trifluoro-1-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]ethanolate)
CID 139137386
dysprosium(3+);1,10-phenanthroline;tris((1Z)-2,2,2-trifluoro-1-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]ethanolate);dihydrate
CID 139139941
dysprosium(3+);1,10-phenanthroline;tris((1Z)-2,2,2-trifluoro-1-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]ethanolate)
CID 139139942
dysprosium(3+);2-pyridin-2-ylpyridine;tris((1Z)-2,2,2-trifluoro-1-(3-oxo-1H-inden-2-ylidene)ethanolate)
CID 139142161
bis(neodymium(3+));hexakis((Z)-4,4,5,5,5-pentafluoro-1-naphthalen-2-yl-1-oxopent-2-en-3-olate);bis(1,10-phenanthroline)
CID 139149220
europium(3+);1,10-phenanthroline;tris((Z)-1,1,1-trifluoro-4-(9-hexylcarbazol-3-yl)-4-oxobut-2-en-2-olate)
CID 139182200
[(phenanthroline)(1-phenyl)-4,4,4-trifluoro-1,3-butanedianto)(O-nitrato)-copper(II)]
CID 139206566
dysprosium(3+);1,10-phenanthroline;tris((Z)-1,1,1-trifluoro-4-(4-fluorophenyl)-4-oxobut-2-en-2-olate)
CID 168339180
tris((Z)-4-(4-chlorophenyl)-1,1,1-trifluoro-4-oxobut-2-en-2-olate);europium(3+);1,10-phenanthroline
CID 168342563
europium;1,10-phenanthroline;[(Z)-4,4,4-trifluoro-3-hydroxy-1-phenanthren-3-ylbut-2-enylidene]oxidanium
CID 58660883

Frequently Asked Questions

What is the IUPAC name of chloroform;1,10-phenanthroline;samarium(3+);tris((1Z)-2,2,2-trifluoro-1-(3-oxo-1H-inden-2-ylidene)ethanolate)?
The IUPAC name of chloroform;1,10-phenanthroline;samarium(3+);tris((1Z)-2,2,2-trifluoro-1-(3-oxo-1H-inden-2-ylidene)ethanolate) (CID 139137239) is chloroform;1,10-phenanthroline;samarium(3+);tris((1Z)-2,2,2-trifluoro-1-(3-oxo-1H-inden-2-ylidene)ethanolate).
What is the SMILES notation for chloroform;1,10-phenanthroline;samarium(3+);tris((1Z)-2,2,2-trifluoro-1-(3-oxo-1H-inden-2-ylidene)ethanolate)?
The canonical SMILES for chloroform;1,10-phenanthroline;samarium(3+);tris((1Z)-2,2,2-trifluoro-1-(3-oxo-1H-inden-2-ylidene)ethanolate) is ClC(Cl)Cl.O=C1/C(=C(\[O-])C(F)(F)F)Cc2ccccc21.O=C1/C(=C(\[O-])C(F)(F)F)Cc2ccccc21.O=C1/C(=C(\[O-])C(F)(F)F)Cc2ccccc21.[Sm+3].c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of chloroform;1,10-phenanthroline;samarium(3+);tris((1Z)-2,2,2-trifluoro-1-(3-oxo-1H-inden-2-ylidene)ethanolate)?
The InChIKey is XJJZUNGTJCOCOB-QCEFXLDMSA-K. The full InChI is InChI=1S/C12H8N2.3C11H7F3O2.CHCl3.Sm/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;3*12-11(13,14)10(16)8-5-6-3-1-2-4-7(6)9(8)15;2-1(3)4;/h1-8H;3*1-4,16H,5H2;1H;/q;;;;;+3/p-3/b;3*10-8-;;.
What are the key properties of chloroform;1,10-phenanthroline;samarium(3+);tris((1Z)-2,2,2-trifluoro-1-(3-oxo-1H-inden-2-ylidene)ethanolate)?
chloroform;1,10-phenanthroline;samarium(3+);tris((1Z)-2,2,2-trifluoro-1-(3-oxo-1H-inden-2-ylidene)ethanolate) has a molecular weight of 1131.43 g/mol, XLogP of 9.58, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for chloroform;1,10-phenanthroline;samarium(3+);tris((1Z)-2,2,2-trifluoro-1-(3-oxo-1H-inden-2-ylidene)ethanolate) is sourced from PubChem (CID 139137239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).