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)

C96H100Eu2F18N4O12 — CID 139137386

IUPACbis(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)
SMILESCC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=C(\[O-])C(F)(F)F.CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=C(\[O-])C(F)(F)F.CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=C(\[O-])C(F)(F)F.CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=C(\[O-])C(F)(F)F.CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=C(\[O-])C(F)(F)F.CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=C(\[O-])C(F)(F)F.[Eu+3].[Eu+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/6C12H15F3O2.2C12H8N2.2Eu/c6*1-10(2)6-4-5-11(10,3)8(16)7(6)9(17)12(13,14)15;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;/h6*6,17H,4-5H2,1-3H3;2*1-8H;;/q;;;;;;;;2*+3/p-6/b6*9-7-;;;;/t6*6-,11+;;;;/m111111..../s1
InChIKeyUVQCZFHUXZQZTE-VALABSAUSA-H
MW2147.76 g/mol
LogP18.70
Rot. Bonds

About 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)

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) (PubChem CID 139137386) has the molecular formula C96H100Eu2F18N4O12 and a molecular weight of 2147.76 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Namebis(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)
PubChem CID139137386
Molecular FormulaC96H100Eu2F18N4O12
Molecular Weight2147.76 g/mol
Exact Mass2148.55
IUPAC Namebis(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)
SMILESCC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=C(\[O-])C(F)(F)F.CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=C(\[O-])C(F)(F)F.CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=C(\[O-])C(F)(F)F.CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=C(\[O-])C(F)(F)F.CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=C(\[O-])C(F)(F)F.CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=C(\[O-])C(F)(F)F.[Eu+3].[Eu+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/6C12H15F3O2.2C12H8N2.2Eu/c6*1-10(2)6-4-5-11(10,3)8(16)7(6)9(17)12(13,14)15;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;/h6*6,17H,4-5H2,1-3H3;2*1-8H;;/q;;;;;;;;2*+3/p-6/b6*9-7-;;;;/t6*6-,11+;;;;/m111111..../s1
InChIKeyUVQCZFHUXZQZTE-VALABSAUSA-H
XLogP18.70
TPSA292.34 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002147.76
LogP ≤ 518.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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

chloroform;1,10-phenanthroline;samarium(3+);tris((1Z)-2,2,2-trifluoro-1-(3-oxo-1H-inden-2-ylidene)ethanolate)
CID 139137239
bis(dysprosium(3+));bis(2-pyridin-2-ylpyridine);hexakis((1Z)-2,2,2-trifluoro-1-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]ethanolate)
CID 139139940
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
bis(1,10-phenanthroline);bis(terbium(3+));pentakis((Z)-1,1,1-trifluoro-5,5-dimethyl-4-oxohex-2-en-2-olate);(Z)-6,6,6-trifluoro-2,2-dimethyl-5-oxohex-3-en-3-olate
CID 139144078
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
disilver;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis(1,10-phenanthroline)
CID 139171199
europium(3+);1,10-phenanthroline;tris((Z)-1,1,1-trifluoro-4-(9-hexylcarbazol-3-yl)-4-oxobut-2-en-2-olate)
CID 139182200
bis(europium(3+));methanolate;bis(pyrazino[2,3-f][1,10]phenanthroline);tetrakis((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate)
CID 168341485
1,4-dioxane;bis(dysprosium(3+));bis(1,10-phenanthroline);hexakis((Z)-1,1,1-trifluoro-4-(4-methylphenyl)-4-oxobut-2-en-2-olate)
CID 168344302
Carbanide;4,7-diphenyl-1,10-phenanthroline;europium;1,10-phenanthroline;tris(2,2,2-trifluoro-1-(1-hydroxy-3,4-dihydroanthracen-2-yl)ethanone);2,2,2-trifluoro-1-(1-hydroxy-3,4-dihydronaphthalen-2-yl)ethanone
CID 158217641
2-[3-(3-Butylphenyl)-4-fluorobenzene-6-id-1-yl]-5-methylpyridine;2-[3-(3-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]-5-methylpyridine;bis(2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline);pentakis(iridium);9-[3-[3-[5-(5-methyl-2-pyridinyl)-2-(trifluoromethyl)benzene-4-id-1-yl]phenyl]phenyl]carbazole;pentane-2,4-dione;2,2,6,6-tetramethylheptane-3,5-dione
CID 158583832

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=C(\[O-])C(F)(F)F.CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=C(\[O-])C(F)(F)F.CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=C(\[O-])C(F)(F)F.CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=C(\[O-])C(F)(F)F.CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=C(\[O-])C(F)(F)F.CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=C(\[O-])C(F)(F)F.[Eu+3].[Eu+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of 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)?
The InChIKey is UVQCZFHUXZQZTE-VALABSAUSA-H. The full InChI is InChI=1S/6C12H15F3O2.2C12H8N2.2Eu/c6*1-10(2)6-4-5-11(10,3)8(16)7(6)9(17)12(13,14)15;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;/h6*6,17H,4-5H2,1-3H3;2*1-8H;;/q;;;;;;;;2*+3/p-6/b6*9-7-;;;;/t6*6-,11+;;;;/m111111..../s1.
What are the key properties of 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)?
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) has a molecular weight of 2147.76 g/mol, XLogP of 18.70, 0 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 139137386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).