2-(3,5-dimethylpyrrol-1-id-2-yl)pyridine;(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate;palladium(2+)

C16H12F6N2O2Pd — CID 139180941

IUPAC2-(3,5-dimethylpyrrol-1-id-2-yl)pyridine;(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate;palladium(2+)
SMILESCc1cc(C)c(-c2ccccn2)[n-]1.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.[Pd+2]
InChIInChI=1S/C11H11N2.C5H2F6O2.Pd/c1-8-7-9(2)13-11(8)10-5-3-4-6-12-10;6-4(7,8)2(12)1-3(13)5(9,10)11;/h3-7H,1-2H3;1,12H;/q-1;;+2/p-1/b;2-1-;
InChIKeyCAGGGALESIPLSU-FJOGWHKWSA-M
MW484.69 g/mol
LogP3.24
Rot. Bonds2

About 2-(3,5-dimethylpyrrol-1-id-2-yl)pyridine;(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate;palladium(2+)

2-(3,5-dimethylpyrrol-1-id-2-yl)pyridine;(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate;palladium(2+) (PubChem CID 139180941) has the molecular formula C16H12F6N2O2Pd and a molecular weight of 484.69 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrrol-1-id-2-yl)pyridine;(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate;palladium(2+).

Molecular Properties

Compound Name2-(3,5-dimethylpyrrol-1-id-2-yl)pyridine;(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate;palladium(2+)
PubChem CID139180941
Molecular FormulaC16H12F6N2O2Pd
Molecular Weight484.69 g/mol
Exact Mass483.98
IUPAC Name2-(3,5-dimethylpyrrol-1-id-2-yl)pyridine;(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate;palladium(2+)
SMILESCc1cc(C)c(-c2ccccn2)[n-]1.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.[Pd+2]
InChIInChI=1S/C11H11N2.C5H2F6O2.Pd/c1-8-7-9(2)13-11(8)10-5-3-4-6-12-10;6-4(7,8)2(12)1-3(13)5(9,10)11;/h3-7H,1-2H3;1,12H;/q-1;;+2/p-1/b;2-1-;
InChIKeyCAGGGALESIPLSU-FJOGWHKWSA-M
XLogP3.24
TPSA67.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.69
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

Acetonitrile;2-[3,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;copper(1+)
CID 139136042
2-[3,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;(Z)-4-oxopent-2-en-2-olate;palladium(2+)
CID 139180940
cobalt(3+);(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate;bis(4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]pyridine)
CID 139198427
(E)-1,1,1-trifluoro-4-(2-methylindolizin-3-yl)but-3-en-2-one
CID 2322145
2-[3,4-Bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium
CID 20807181
2-(2,4-Difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide
CID 20807279
(Z)-4-hydroxypent-3-en-2-one;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 20807312
(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-3-(trifluoromethyl)pyridine
CID 23526356
(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-(trifluoromethyl)pyridine
CID 23526357
(Z)-4-hydroxypent-3-en-2-one;2-(2-phenylbenzene-6-id-1-yl)-3-(trifluoromethyl)pyridine;platinum
CID 57872960
2-[4-[2,6-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;platinum
CID 57873001
Iridium;2-[5-methyl-3-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine
CID 58567855

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpyrrol-1-id-2-yl)pyridine;(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate;palladium(2+)?
The IUPAC name of 2-(3,5-dimethylpyrrol-1-id-2-yl)pyridine;(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate;palladium(2+) (CID 139180941) is 2-(3,5-dimethylpyrrol-1-id-2-yl)pyridine;(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate;palladium(2+).
What is the SMILES notation for 2-(3,5-dimethylpyrrol-1-id-2-yl)pyridine;(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate;palladium(2+)?
The canonical SMILES for 2-(3,5-dimethylpyrrol-1-id-2-yl)pyridine;(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate;palladium(2+) is Cc1cc(C)c(-c2ccccn2)[n-]1.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.[Pd+2].
What is the InChIKey of 2-(3,5-dimethylpyrrol-1-id-2-yl)pyridine;(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate;palladium(2+)?
The InChIKey is CAGGGALESIPLSU-FJOGWHKWSA-M. The full InChI is InChI=1S/C11H11N2.C5H2F6O2.Pd/c1-8-7-9(2)13-11(8)10-5-3-4-6-12-10;6-4(7,8)2(12)1-3(13)5(9,10)11;/h3-7H,1-2H3;1,12H;/q-1;;+2/p-1/b;2-1-;.
What are the key properties of 2-(3,5-dimethylpyrrol-1-id-2-yl)pyridine;(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate;palladium(2+)?
2-(3,5-dimethylpyrrol-1-id-2-yl)pyridine;(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate;palladium(2+) has a molecular weight of 484.69 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpyrrol-1-id-2-yl)pyridine;(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate;palladium(2+) is sourced from PubChem (CID 139180941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).