dysprosium(3+);5-nitro-1,10-phenanthroline;bis((Z)-1,1,1-trifluoro-4-(4-methylphenyl)-4-oxobut-2-en-2-olate);(Z)-4,4,4-trifluoro-1-(4-methylphenyl)-3-oxobut-1-en-1-olate

C45H31DyF9N3O8 — CID 139168133

IUPACdysprosium(3+);5-nitro-1,10-phenanthroline;bis((Z)-1,1,1-trifluoro-4-(4-methylphenyl)-4-oxobut-2-en-2-olate);(Z)-4,4,4-trifluoro-1-(4-methylphenyl)-3-oxobut-1-en-1-olate
SMILESCc1ccc(/C([O-])=C/C(=O)C(F)(F)F)cc1.Cc1ccc(C(=O)/C=C(\[O-])C(F)(F)F)cc1.Cc1ccc(C(=O)/C=C(\[O-])C(F)(F)F)cc1.O=[N+]([O-])c1cc2cccnc2c2ncccc12.[Dy+3]
InChIInChI=1S/C12H7N3O2.3C11H9F3O2.Dy/c16-15(17)10-7-8-3-1-5-13-11(8)12-9(10)4-2-6-14-12;3*1-7-2-4-8(5-3-7)9(15)6-10(16)11(12,13)14;/h1-7H;2*2-6,16H,1H3;2-6,15H,1H3;/q;;;;+3/p-3/b;2*10-6-;9-6-;
InChIKeyXAQVWZHEXVPMKC-FYDOUEBJSA-K
MW1075.24 g/mol
LogP8.49
Rot. Bonds7

About dysprosium(3+);5-nitro-1,10-phenanthroline;bis((Z)-1,1,1-trifluoro-4-(4-methylphenyl)-4-oxobut-2-en-2-olate);(Z)-4,4,4-trifluoro-1-(4-methylphenyl)-3-oxobut-1-en-1-olate

dysprosium(3+);5-nitro-1,10-phenanthroline;bis((Z)-1,1,1-trifluoro-4-(4-methylphenyl)-4-oxobut-2-en-2-olate);(Z)-4,4,4-trifluoro-1-(4-methylphenyl)-3-oxobut-1-en-1-olate (PubChem CID 139168133) has the molecular formula C45H31DyF9N3O8 and a molecular weight of 1075.24 g/mol. Its IUPAC name is dysprosium(3+);5-nitro-1,10-phenanthroline;bis((Z)-1,1,1-trifluoro-4-(4-methylphenyl)-4-oxobut-2-en-2-olate);(Z)-4,4,4-trifluoro-1-(4-methylphenyl)-3-oxobut-1-en-1-olate.

Molecular Properties

Compound Namedysprosium(3+);5-nitro-1,10-phenanthroline;bis((Z)-1,1,1-trifluoro-4-(4-methylphenyl)-4-oxobut-2-en-2-olate);(Z)-4,4,4-trifluoro-1-(4-methylphenyl)-3-oxobut-1-en-1-olate
PubChem CID139168133
Molecular FormulaC45H31DyF9N3O8
Molecular Weight1075.24 g/mol
Exact Mass1076.13
IUPAC Namedysprosium(3+);5-nitro-1,10-phenanthroline;bis((Z)-1,1,1-trifluoro-4-(4-methylphenyl)-4-oxobut-2-en-2-olate);(Z)-4,4,4-trifluoro-1-(4-methylphenyl)-3-oxobut-1-en-1-olate
SMILESCc1ccc(/C([O-])=C/C(=O)C(F)(F)F)cc1.Cc1ccc(C(=O)/C=C(\[O-])C(F)(F)F)cc1.Cc1ccc(C(=O)/C=C(\[O-])C(F)(F)F)cc1.O=[N+]([O-])c1cc2cccnc2c2ncccc12.[Dy+3]
InChIInChI=1S/C12H7N3O2.3C11H9F3O2.Dy/c16-15(17)10-7-8-3-1-5-13-11(8)12-9(10)4-2-6-14-12;3*1-7-2-4-8(5-3-7)9(15)6-10(16)11(12,13)14;/h1-7H;2*2-6,16H,1H3;2-6,15H,1H3;/q;;;;+3/p-3/b;2*10-6-;9-6-;
InChIKeyXAQVWZHEXVPMKC-FYDOUEBJSA-K
XLogP8.49
TPSA189.31 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001075.24
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

[(phenanthroline)(1-phenyl)-4,4,4-trifluoro-1,3-butanedianto)(O-nitrato)-copper(II)]
CID 139206566
cobalt(2+);pyrazino[2,3-f][1,10]phenanthroline;bis((Z)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-en-1-olate)
CID 139240245
dysprosium(3+);1,10-phenanthroline;tris((Z)-1,1,1-trifluoro-4-(4-fluorophenyl)-4-oxobut-2-en-2-olate)
CID 168339180
tris((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);1,10-phenanthroline;ytterbium(3+)
CID 139039575
Bis(mu-3,5-dinitrobenzoato-kappa^2^O^1^:O^1'^)bis(mu-3,5-dinitrobenzoato)-kappa^3^O^1^,O^1'^:O^1^; kappa^3^O^1^:O^1^,O^1'^-bis[(3,5-dinitrobenzoato-kappa^2^O^1^,O^1'^)(1,10-phenanthroline-kappa^2^N,N)dysprosium(III)]
CID 139080322
cobalt(2+);(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;(E)-3-oxo-1,3-diphenylprop-1-en-1-olate;pyrazino[2,3-f][1,10]phenanthroline
CID 139240243
Aquabis(2-nitrobenzoato-kO)(1,10-phenanthroline-k^2^N,N')zinc(II)
CID 168307812
Aqua(3-carboxybenzoato-kappaO^1^)(dipyrido[3,2-a:2',3'-c]phenazine-kappa^2^N^4^,N^5^)(nitrato-kappaO)copper(II)
CID 168309532
Aquabis(3-fluorobenzoato-kappaO/)(1,10-phenanthroline-kappa^2^N/,N/')copper(II)
CID 168310011
Aqua(3-fluorobenzoato-kappaO)(3-fluorobenzoato-kappa^2^O,O')(1,10-phenanthroline-kappa^2^N,N')cobalt(II)
CID 168310143
aqua(1,10-phenanthroline-N,N')(2-nitrobenzoato-O)(2-nitrobenzoato-O,O')cadmium(II)
CID 168344161
bis(dysprosium(3+));hexakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);bis(1,10-phenanthroline)
CID 168344677

Frequently Asked Questions

What is the IUPAC name of dysprosium(3+);5-nitro-1,10-phenanthroline;bis((Z)-1,1,1-trifluoro-4-(4-methylphenyl)-4-oxobut-2-en-2-olate);(Z)-4,4,4-trifluoro-1-(4-methylphenyl)-3-oxobut-1-en-1-olate?
The IUPAC name of dysprosium(3+);5-nitro-1,10-phenanthroline;bis((Z)-1,1,1-trifluoro-4-(4-methylphenyl)-4-oxobut-2-en-2-olate);(Z)-4,4,4-trifluoro-1-(4-methylphenyl)-3-oxobut-1-en-1-olate (CID 139168133) is dysprosium(3+);5-nitro-1,10-phenanthroline;bis((Z)-1,1,1-trifluoro-4-(4-methylphenyl)-4-oxobut-2-en-2-olate);(Z)-4,4,4-trifluoro-1-(4-methylphenyl)-3-oxobut-1-en-1-olate.
What is the SMILES notation for dysprosium(3+);5-nitro-1,10-phenanthroline;bis((Z)-1,1,1-trifluoro-4-(4-methylphenyl)-4-oxobut-2-en-2-olate);(Z)-4,4,4-trifluoro-1-(4-methylphenyl)-3-oxobut-1-en-1-olate?
The canonical SMILES for dysprosium(3+);5-nitro-1,10-phenanthroline;bis((Z)-1,1,1-trifluoro-4-(4-methylphenyl)-4-oxobut-2-en-2-olate);(Z)-4,4,4-trifluoro-1-(4-methylphenyl)-3-oxobut-1-en-1-olate is Cc1ccc(/C([O-])=C/C(=O)C(F)(F)F)cc1.Cc1ccc(C(=O)/C=C(\[O-])C(F)(F)F)cc1.Cc1ccc(C(=O)/C=C(\[O-])C(F)(F)F)cc1.O=[N+]([O-])c1cc2cccnc2c2ncccc12.[Dy+3].
What is the InChIKey of dysprosium(3+);5-nitro-1,10-phenanthroline;bis((Z)-1,1,1-trifluoro-4-(4-methylphenyl)-4-oxobut-2-en-2-olate);(Z)-4,4,4-trifluoro-1-(4-methylphenyl)-3-oxobut-1-en-1-olate?
The InChIKey is XAQVWZHEXVPMKC-FYDOUEBJSA-K. The full InChI is InChI=1S/C12H7N3O2.3C11H9F3O2.Dy/c16-15(17)10-7-8-3-1-5-13-11(8)12-9(10)4-2-6-14-12;3*1-7-2-4-8(5-3-7)9(15)6-10(16)11(12,13)14;/h1-7H;2*2-6,16H,1H3;2-6,15H,1H3;/q;;;;+3/p-3/b;2*10-6-;9-6-;.
What are the key properties of dysprosium(3+);5-nitro-1,10-phenanthroline;bis((Z)-1,1,1-trifluoro-4-(4-methylphenyl)-4-oxobut-2-en-2-olate);(Z)-4,4,4-trifluoro-1-(4-methylphenyl)-3-oxobut-1-en-1-olate?
dysprosium(3+);5-nitro-1,10-phenanthroline;bis((Z)-1,1,1-trifluoro-4-(4-methylphenyl)-4-oxobut-2-en-2-olate);(Z)-4,4,4-trifluoro-1-(4-methylphenyl)-3-oxobut-1-en-1-olate has a molecular weight of 1075.24 g/mol, XLogP of 8.49, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dysprosium(3+);5-nitro-1,10-phenanthroline;bis((Z)-1,1,1-trifluoro-4-(4-methylphenyl)-4-oxobut-2-en-2-olate);(Z)-4,4,4-trifluoro-1-(4-methylphenyl)-3-oxobut-1-en-1-olate is sourced from PubChem (CID 139168133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).