1-butyl-3-methylpyridin-1-ium;gadolinium(3+);tris((Z)-1,1,1-trifluoro-4-naphthalen-2-yl-4-oxobut-2-en-2-olate);(Z)-4,4,4-trifluoro-1-naphthalen-2-yl-3-oxobut-1-en-1-olate

C66H48F12GdNO8 — CID 139126729

IUPAC1-butyl-3-methylpyridin-1-ium;gadolinium(3+);tris((Z)-1,1,1-trifluoro-4-naphthalen-2-yl-4-oxobut-2-en-2-olate);(Z)-4,4,4-trifluoro-1-naphthalen-2-yl-3-oxobut-1-en-1-olate
SMILESCCCC[n+]1cccc(C)c1.O=C(/C=C(\[O-])C(F)(F)F)c1ccc2ccccc2c1.O=C(/C=C(\[O-])C(F)(F)F)c1ccc2ccccc2c1.O=C(/C=C(\[O-])C(F)(F)F)c1ccc2ccccc2c1.O=C(/C=C(\[O-])c1ccc2ccccc2c1)C(F)(F)F.[Gd+3]
InChIInChI=1S/4C14H9F3O2.C10H16N.Gd/c4*15-14(16,17)13(19)8-12(18)11-6-5-9-3-1-2-4-10(9)7-11;1-3-4-7-11-8-5-6-10(2)9-11;/h3*1-8,19H;1-8,18H;5-6,8-9H,3-4,7H2,1-2H3;/q;;;;+1;+3/p-4/b3*13-8-;12-8-;;
InChIKeyBLKGNDPFQTZUHB-DBGPJHKISA-J
MW1368.33 g/mol
LogP13.24
Rot. Bonds11

About 1-butyl-3-methylpyridin-1-ium;gadolinium(3+);tris((Z)-1,1,1-trifluoro-4-naphthalen-2-yl-4-oxobut-2-en-2-olate);(Z)-4,4,4-trifluoro-1-naphthalen-2-yl-3-oxobut-1-en-1-olate

1-butyl-3-methylpyridin-1-ium;gadolinium(3+);tris((Z)-1,1,1-trifluoro-4-naphthalen-2-yl-4-oxobut-2-en-2-olate);(Z)-4,4,4-trifluoro-1-naphthalen-2-yl-3-oxobut-1-en-1-olate (PubChem CID 139126729) has the molecular formula C66H48F12GdNO8 and a molecular weight of 1368.33 g/mol. Its IUPAC name is 1-butyl-3-methylpyridin-1-ium;gadolinium(3+);tris((Z)-1,1,1-trifluoro-4-naphthalen-2-yl-4-oxobut-2-en-2-olate);(Z)-4,4,4-trifluoro-1-naphthalen-2-yl-3-oxobut-1-en-1-olate.

Molecular Properties

Compound Name1-butyl-3-methylpyridin-1-ium;gadolinium(3+);tris((Z)-1,1,1-trifluoro-4-naphthalen-2-yl-4-oxobut-2-en-2-olate);(Z)-4,4,4-trifluoro-1-naphthalen-2-yl-3-oxobut-1-en-1-olate
PubChem CID139126729
Molecular FormulaC66H48F12GdNO8
Molecular Weight1368.33 g/mol
Exact Mass1368.24
IUPAC Name1-butyl-3-methylpyridin-1-ium;gadolinium(3+);tris((Z)-1,1,1-trifluoro-4-naphthalen-2-yl-4-oxobut-2-en-2-olate);(Z)-4,4,4-trifluoro-1-naphthalen-2-yl-3-oxobut-1-en-1-olate
SMILESCCCC[n+]1cccc(C)c1.O=C(/C=C(\[O-])C(F)(F)F)c1ccc2ccccc2c1.O=C(/C=C(\[O-])C(F)(F)F)c1ccc2ccccc2c1.O=C(/C=C(\[O-])C(F)(F)F)c1ccc2ccccc2c1.O=C(/C=C(\[O-])c1ccc2ccccc2c1)C(F)(F)F.[Gd+3]
InChIInChI=1S/4C14H9F3O2.C10H16N.Gd/c4*15-14(16,17)13(19)8-12(18)11-6-5-9-3-1-2-4-10(9)7-11;1-3-4-7-11-8-5-6-10(2)9-11;/h3*1-8,19H;1-8,18H;5-6,8-9H,3-4,7H2,1-2H3;/q;;;;+1;+3/p-4/b3*13-8-;12-8-;;
InChIKeyBLKGNDPFQTZUHB-DBGPJHKISA-J
XLogP13.24
TPSA164.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001368.33
LogP ≤ 513.24
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-butyl-3-methylpyridin-1-ium;gadolinium(3+);tris((Z)-1,1,1-trifluoro-4-naphthalen-2-yl-4-oxobut-2-en-2-olate);(Z)-4,4,4-trifluoro-1-naphthalen-2-yl-3-oxobut-1-en-1-olate with MolForge

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Related Compounds

[2-(o-Tolyl)pyridine]-[haloperidol]
CID 132472649
europium(3+);methanol;4-[(E)-2-pyridin-4-ylethenyl]pyridine;tris((Z)-1,1,1-trifluoro-4-naphthalen-2-yl-4-oxobut-2-en-2-olate)
CID 168351005
gadolinium(3+);methanol;4-[(E)-2-pyridin-4-ylethenyl]pyridine;tris((Z)-1,1,1-trifluoro-4-naphthalen-2-yl-4-oxobut-2-en-2-olate)
CID 168351008
2-Pyridyl-9-[3-carboxy-6-trifluoromethyl]phenanthryl ketone
CID 632623
(3R)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-naphthalen-2-ylbutan-1-one
CID 58095968
1-(4-Tert-butylphenyl)-2-pyridin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139730888
1-Phenyl-2-[4-(2,4,6-trimethylphenyl)pyridin-1-ium-1-yl]ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139730931
Methyl 2-(2-pyridin-1-ium-1-ylacetyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139730942
Propyl 4-(pyridin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139730944
1-Anthracen-9-yl-2-pyridin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139730946
Cyclohexyl 4-(pyridin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139730986
2-[4-(4-Dodecylphenyl)pyridin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139731025

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methylpyridin-1-ium;gadolinium(3+);tris((Z)-1,1,1-trifluoro-4-naphthalen-2-yl-4-oxobut-2-en-2-olate);(Z)-4,4,4-trifluoro-1-naphthalen-2-yl-3-oxobut-1-en-1-olate?
The IUPAC name of 1-butyl-3-methylpyridin-1-ium;gadolinium(3+);tris((Z)-1,1,1-trifluoro-4-naphthalen-2-yl-4-oxobut-2-en-2-olate);(Z)-4,4,4-trifluoro-1-naphthalen-2-yl-3-oxobut-1-en-1-olate (CID 139126729) is 1-butyl-3-methylpyridin-1-ium;gadolinium(3+);tris((Z)-1,1,1-trifluoro-4-naphthalen-2-yl-4-oxobut-2-en-2-olate);(Z)-4,4,4-trifluoro-1-naphthalen-2-yl-3-oxobut-1-en-1-olate.
What is the SMILES notation for 1-butyl-3-methylpyridin-1-ium;gadolinium(3+);tris((Z)-1,1,1-trifluoro-4-naphthalen-2-yl-4-oxobut-2-en-2-olate);(Z)-4,4,4-trifluoro-1-naphthalen-2-yl-3-oxobut-1-en-1-olate?
The canonical SMILES for 1-butyl-3-methylpyridin-1-ium;gadolinium(3+);tris((Z)-1,1,1-trifluoro-4-naphthalen-2-yl-4-oxobut-2-en-2-olate);(Z)-4,4,4-trifluoro-1-naphthalen-2-yl-3-oxobut-1-en-1-olate is CCCC[n+]1cccc(C)c1.O=C(/C=C(\[O-])C(F)(F)F)c1ccc2ccccc2c1.O=C(/C=C(\[O-])C(F)(F)F)c1ccc2ccccc2c1.O=C(/C=C(\[O-])C(F)(F)F)c1ccc2ccccc2c1.O=C(/C=C(\[O-])c1ccc2ccccc2c1)C(F)(F)F.[Gd+3].
What is the InChIKey of 1-butyl-3-methylpyridin-1-ium;gadolinium(3+);tris((Z)-1,1,1-trifluoro-4-naphthalen-2-yl-4-oxobut-2-en-2-olate);(Z)-4,4,4-trifluoro-1-naphthalen-2-yl-3-oxobut-1-en-1-olate?
The InChIKey is BLKGNDPFQTZUHB-DBGPJHKISA-J. The full InChI is InChI=1S/4C14H9F3O2.C10H16N.Gd/c4*15-14(16,17)13(19)8-12(18)11-6-5-9-3-1-2-4-10(9)7-11;1-3-4-7-11-8-5-6-10(2)9-11;/h3*1-8,19H;1-8,18H;5-6,8-9H,3-4,7H2,1-2H3;/q;;;;+1;+3/p-4/b3*13-8-;12-8-;;.
What are the key properties of 1-butyl-3-methylpyridin-1-ium;gadolinium(3+);tris((Z)-1,1,1-trifluoro-4-naphthalen-2-yl-4-oxobut-2-en-2-olate);(Z)-4,4,4-trifluoro-1-naphthalen-2-yl-3-oxobut-1-en-1-olate?
1-butyl-3-methylpyridin-1-ium;gadolinium(3+);tris((Z)-1,1,1-trifluoro-4-naphthalen-2-yl-4-oxobut-2-en-2-olate);(Z)-4,4,4-trifluoro-1-naphthalen-2-yl-3-oxobut-1-en-1-olate has a molecular weight of 1368.33 g/mol, XLogP of 13.24, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methylpyridin-1-ium;gadolinium(3+);tris((Z)-1,1,1-trifluoro-4-naphthalen-2-yl-4-oxobut-2-en-2-olate);(Z)-4,4,4-trifluoro-1-naphthalen-2-yl-3-oxobut-1-en-1-olate is sourced from PubChem (CID 139126729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).