hexakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis(lanthanum(3+));bis(2-pyridin-2-ylpyridine)

C50H22F36La2N4O12 — CID 139173571

IUPAChexakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis(lanthanum(3+));bis(2-pyridin-2-ylpyridine)
SMILESO=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.[La+3].[La+3].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/2C10H8N2.6C5H2F6O2.2La/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;6*6-4(7,8)2(12)1-3(13)5(9,10)11;;/h2*1-8H;6*1,12H;;/q;;;;;;;;2*+3/p-6/b;;6*2-1-;;
InChIKeyIVTMDXKEZUFBES-LTQLPCIGSA-H
MW1832.48 g/mol
LogP9.83
Rot. Bonds8

About hexakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis(lanthanum(3+));bis(2-pyridin-2-ylpyridine)

hexakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis(lanthanum(3+));bis(2-pyridin-2-ylpyridine) (PubChem CID 139173571) has the molecular formula C50H22F36La2N4O12 and a molecular weight of 1832.48 g/mol. Its IUPAC name is hexakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis(lanthanum(3+));bis(2-pyridin-2-ylpyridine).

Molecular Properties

Compound Namehexakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis(lanthanum(3+));bis(2-pyridin-2-ylpyridine)
PubChem CID139173571
Molecular FormulaC50H22F36La2N4O12
Molecular Weight1832.48 g/mol
Exact Mass1831.88
IUPAC Namehexakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis(lanthanum(3+));bis(2-pyridin-2-ylpyridine)
SMILESO=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.[La+3].[La+3].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/2C10H8N2.6C5H2F6O2.2La/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;6*6-4(7,8)2(12)1-3(13)5(9,10)11;;/h2*1-8H;6*1,12H;;/q;;;;;;;;2*+3/p-6/b;;6*2-1-;;
InChIKeyIVTMDXKEZUFBES-LTQLPCIGSA-H
XLogP9.83
TPSA292.34 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001832.48
LogP ≤ 59.83
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'}

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Related Compounds

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Cobalt(2+);2-pyridin-2-yl-6-[3-(6-pyridin-2-yl-2-pyridinyl)propyl]pyridine;bis(trifluoromethanesulfonate)
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di-mu-trifluoroacetato-mu~3~-oxo-bis[(2,2'-bipyridine-kappa^2^N,N')(trifluoroacetato-kappaO)iron(III)]
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Bis(2,2'-bipyridine-kappa^2^N,N')copper(I) trifluoromethanesulfonate
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benzene;bis(europium(3+));hexakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis(1-oxido-2-(1-oxidopyridin-1-ium-2-yl)pyridin-1-ium)
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bis(palladium(2+));tetrakis((Z)-3,3,3-trifluoro-1-pyridin-2-ylprop-1-en-2-olate)
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Frequently Asked Questions

What is the IUPAC name of hexakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis(lanthanum(3+));bis(2-pyridin-2-ylpyridine)?
The IUPAC name of hexakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis(lanthanum(3+));bis(2-pyridin-2-ylpyridine) (CID 139173571) is hexakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis(lanthanum(3+));bis(2-pyridin-2-ylpyridine).
What is the SMILES notation for hexakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis(lanthanum(3+));bis(2-pyridin-2-ylpyridine)?
The canonical SMILES for hexakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis(lanthanum(3+));bis(2-pyridin-2-ylpyridine) is O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.[La+3].[La+3].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of hexakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis(lanthanum(3+));bis(2-pyridin-2-ylpyridine)?
The InChIKey is IVTMDXKEZUFBES-LTQLPCIGSA-H. The full InChI is InChI=1S/2C10H8N2.6C5H2F6O2.2La/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;6*6-4(7,8)2(12)1-3(13)5(9,10)11;;/h2*1-8H;6*1,12H;;/q;;;;;;;;2*+3/p-6/b;;6*2-1-;;.
What are the key properties of hexakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis(lanthanum(3+));bis(2-pyridin-2-ylpyridine)?
hexakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis(lanthanum(3+));bis(2-pyridin-2-ylpyridine) has a molecular weight of 1832.48 g/mol, XLogP of 9.83, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis(lanthanum(3+));bis(2-pyridin-2-ylpyridine) is sourced from PubChem (CID 139173571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).