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)

C33H21CoF6N6O2 — CID 139198427

IUPACcobalt(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)
SMILESC1=C/C(=C(\c2ccncc2)c2ccc[n-]2)N=C1.C1=C/C(=C(\c2ccncc2)c2ccc[n-]2)N=C1.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.[Co+3]
InChIInChI=1S/2C14H10N3.C5H2F6O2.Co/c2*1-3-12(16-7-1)14(13-4-2-8-17-13)11-5-9-15-10-6-11;6-4(7,8)2(12)1-3(13)5(9,10)11;/h2*1-10H;1,12H;/q2*-1;;+3/p-1/b2*14-12-;2-1-;
InChIKeyAEEJFHCECITTSR-GPEODVGISA-M
MW706.49 g/mol
LogP5.80
Rot. Bonds5

About 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)

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) (PubChem CID 139198427) has the molecular formula C33H21CoF6N6O2 and a molecular weight of 706.49 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Namecobalt(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)
PubChem CID139198427
Molecular FormulaC33H21CoF6N6O2
Molecular Weight706.49 g/mol
Exact Mass706.10
IUPAC Namecobalt(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)
SMILESC1=C/C(=C(\c2ccncc2)c2ccc[n-]2)N=C1.C1=C/C(=C(\c2ccncc2)c2ccc[n-]2)N=C1.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.[Co+3]
InChIInChI=1S/2C14H10N3.C5H2F6O2.Co/c2*1-3-12(16-7-1)14(13-4-2-8-17-13)11-5-9-15-10-6-11;6-4(7,8)2(12)1-3(13)5(9,10)11;/h2*1-10H;1,12H;/q2*-1;;+3/p-1/b2*14-12-;2-1-;
InChIKeyAEEJFHCECITTSR-GPEODVGISA-M
XLogP5.80
TPSA118.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.49
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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) with MolForge

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Related Compounds

bis(3-(4-tert-butyl-2-pyridinyl)-2,6-difluoro-4H-pyridin-4-ide);iridium(3+);pentane-2,4-dione
CID 172907491
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
2-[3,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;(Z)-4-oxopent-2-en-2-olate;palladium(2+)
CID 139180940
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
tetrakis(2-[3,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine);tetrakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);tetrakis(palladium(2+))
CID 139180942
(Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-2H-carbazol-2-ide)
CID 139253798
5-[(1S,2S)-1,2-dimethyl-14-(6-pyridin-2-yl-3-pyridinyl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]-2-pyridin-2-ylpyridine;bis(dysprosium(3+));heptane;hexakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate)
CID 168305838
copper;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis((NE)-N-[phenyl(pyridin-4-yl)methylidene]hydroxylamine)
CID 168342570
copper;bis((NE)-N-[phenyl(pyridin-4-yl)methylidene]hydroxylamine);bis((Z)-1,1,1-trifluoro-4-oxopent-2-en-2-olate)
CID 168342571
copper;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis((NE)-N-[phenyl(pyridin-4-yl)methylidene]hydroxylamine)
CID 168342572
bis(10H-benzo[h]quinolin-10-ide);(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium
CID 59116203
bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine);(Z)-4-hydroxypent-3-en-2-one;iridium
CID 60133636

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is C1=C/C(=C(\c2ccncc2)c2ccc[n-]2)N=C1.C1=C/C(=C(\c2ccncc2)c2ccc[n-]2)N=C1.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.[Co+3].
What is the InChIKey of 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)?
The InChIKey is AEEJFHCECITTSR-GPEODVGISA-M. The full InChI is InChI=1S/2C14H10N3.C5H2F6O2.Co/c2*1-3-12(16-7-1)14(13-4-2-8-17-13)11-5-9-15-10-6-11;6-4(7,8)2(12)1-3(13)5(9,10)11;/h2*1-10H;1,12H;/q2*-1;;+3/p-1/b2*14-12-;2-1-;.
What are the key properties of 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)?
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) has a molecular weight of 706.49 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 139198427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).