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

C48H54DyF9N2O8 — CID 139139941

IUPACdysprosium(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
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.O.O.[Dy+3].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/3C12H15F3O2.C12H8N2.Dy.2H2O/c3*1-10(2)6-4-5-11(10,3)8(16)7(6)9(17)12(13,14)15;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;;/h3*6,17H,4-5H2,1-3H3;1-8H;;2*1H2/q;;;;+3;;/p-3/b3*9-7-;;;;/t3*6-,11+;;;;/m111..../s1
InChIKeyXOEZAHHBEJNWON-XEBQRHEISA-K
MW1120.45 g/mol
LogP7.70
Rot. Bonds

About 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

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 (PubChem CID 139139941) has the molecular formula C48H54DyF9N2O8 and a molecular weight of 1120.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedysprosium(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
PubChem CID139139941
Molecular FormulaC48H54DyF9N2O8
Molecular Weight1120.45 g/mol
Exact Mass1121.30
IUPAC Namedysprosium(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
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.O.O.[Dy+3].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/3C12H15F3O2.C12H8N2.Dy.2H2O/c3*1-10(2)6-4-5-11(10,3)8(16)7(6)9(17)12(13,14)15;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;;/h3*6,17H,4-5H2,1-3H3;1-8H;;2*1H2/q;;;;+3;;/p-3/b3*9-7-;;;;/t3*6-,11+;;;;/m111..../s1
InChIKeyXOEZAHHBEJNWON-XEBQRHEISA-K
XLogP7.70
TPSA209.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001120.45
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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(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
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-[(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
tris-(1,1,1,2,2,3,3-heptafluoro-7,7-dimethyl-4,6-octadionato-O,O')-(1,10-phenanthroline-N,N')-Dysprosium(III)
CID 139201596
dysprosium(3+);1,10-phenanthroline;tris((Z)-1,1,1-trifluoro-4-(4-fluorophenyl)-4-oxobut-2-en-2-olate)
CID 168339180
dysprosium;1,10-phenanthroline;(Z)-4,4,4-trifluoro-3-hydroxy-1-phenylbut-2-en-1-one
CID 136151268
4-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-(trifluoromethyl)-4-pyridinyl]-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2(7),3,5,9,11,13,16,18,20,22(26),23-dodecaene;(Z)-3,7-diethyl-3,7-difluoro-6-hydroxynon-5-en-4-one;iridium
CID 171578846
4-(3,5-dimethylbenzene-6-id-1-yl)-8-[8-(trifluoromethyl)quinoxalin-5-yl]benzo[f]isoquinoline;[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium
CID 172182108
[(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-ylidene]oxidanium;4-(3,5-dimethylbenzene-6-id-1-yl)-8-[8-(trifluoromethyl)quinoxalin-5-yl]benzo[f]isoquinoline;iridium
CID 172182110
(1,10-Phenanthroline-kappa^2^N,N')bis(2,2,6,6-tetramethylheptane-3,5-dionato-kappa^2^O,O')nickel(II)
CID 139074053

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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.O.O.[Dy+3].c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of 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?
The InChIKey is XOEZAHHBEJNWON-XEBQRHEISA-K. The full InChI is InChI=1S/3C12H15F3O2.C12H8N2.Dy.2H2O/c3*1-10(2)6-4-5-11(10,3)8(16)7(6)9(17)12(13,14)15;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;;/h3*6,17H,4-5H2,1-3H3;1-8H;;2*1H2/q;;;;+3;;/p-3/b3*9-7-;;;;/t3*6-,11+;;;;/m111..../s1.
What are the key properties of 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?
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 has a molecular weight of 1120.45 g/mol, XLogP of 7.70, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139139941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).