bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);iron(3+);4-pyridin-2-yl-1,2-dithia-5-aza-3-azanidacyclopent-4-ene

C16H6F12FeN3O4S2 — CID 139128269

IUPACbis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);iron(3+);4-pyridin-2-yl-1,2-dithia-5-aza-3-azanidacyclopent-4-ene
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.[Fe+3].c1ccc(C2=NSS[N-]2)nc1
InChIInChI=1S/C6H4N3S2.2C5H2F6O2.Fe/c1-2-4-7-5(3-1)6-8-10-11-9-6;2*6-4(7,8)2(12)1-3(13)5(9,10)11;/h1-4H;2*1,12H;/q-1;;;+3/p-2/b;2*2-1-;
InChIKeyPNUNRYKHGAAILU-VIBDZMCESA-L
MW652.20 g/mol
LogP4.27
Rot. Bonds3

About bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);iron(3+);4-pyridin-2-yl-1,2-dithia-5-aza-3-azanidacyclopent-4-ene

bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);iron(3+);4-pyridin-2-yl-1,2-dithia-5-aza-3-azanidacyclopent-4-ene (PubChem CID 139128269) has the molecular formula C16H6F12FeN3O4S2 and a molecular weight of 652.20 g/mol. Its IUPAC name is bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);iron(3+);4-pyridin-2-yl-1,2-dithia-5-aza-3-azanidacyclopent-4-ene.

Molecular Properties

Compound Namebis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);iron(3+);4-pyridin-2-yl-1,2-dithia-5-aza-3-azanidacyclopent-4-ene
PubChem CID139128269
Molecular FormulaC16H6F12FeN3O4S2
Molecular Weight652.20 g/mol
Exact Mass651.90
IUPAC Namebis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);iron(3+);4-pyridin-2-yl-1,2-dithia-5-aza-3-azanidacyclopent-4-ene
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.[Fe+3].c1ccc(C2=NSS[N-]2)nc1
InChIInChI=1S/C6H4N3S2.2C5H2F6O2.Fe/c1-2-4-7-5(3-1)6-8-10-11-9-6;2*6-4(7,8)2(12)1-3(13)5(9,10)11;/h1-4H;2*1,12H;/q-1;;;+3/p-2/b;2*2-1-;
InChIKeyPNUNRYKHGAAILU-VIBDZMCESA-L
XLogP4.27
TPSA119.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.20
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);iron(3+);4-pyridin-2-yl-1,2-dithia-5-aza-3-azanidacyclopent-4-ene with MolForge

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Related Compounds

6-(1,2-dithia-5-aza-3-azanidacyclopent-4-en-4-yl)pyridine-3-carbonitrile;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);manganese(3+)
CID 139149348
2-[4,5-bis(trifluoromethyl)-4,5-dihydroimidazol-3-id-2-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 20807310
2-[4,5-bis(trifluoromethyl)-4,5-dihydroimidazol-3-id-2-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;platinum
CID 20807316
2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;[(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
CID 59005809

Frequently Asked Questions

What is the IUPAC name of bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);iron(3+);4-pyridin-2-yl-1,2-dithia-5-aza-3-azanidacyclopent-4-ene?
The IUPAC name of bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);iron(3+);4-pyridin-2-yl-1,2-dithia-5-aza-3-azanidacyclopent-4-ene (CID 139128269) is bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);iron(3+);4-pyridin-2-yl-1,2-dithia-5-aza-3-azanidacyclopent-4-ene.
What is the SMILES notation for bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);iron(3+);4-pyridin-2-yl-1,2-dithia-5-aza-3-azanidacyclopent-4-ene?
The canonical SMILES for bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);iron(3+);4-pyridin-2-yl-1,2-dithia-5-aza-3-azanidacyclopent-4-ene 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.[Fe+3].c1ccc(C2=NSS[N-]2)nc1.
What is the InChIKey of bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);iron(3+);4-pyridin-2-yl-1,2-dithia-5-aza-3-azanidacyclopent-4-ene?
The InChIKey is PNUNRYKHGAAILU-VIBDZMCESA-L. The full InChI is InChI=1S/C6H4N3S2.2C5H2F6O2.Fe/c1-2-4-7-5(3-1)6-8-10-11-9-6;2*6-4(7,8)2(12)1-3(13)5(9,10)11;/h1-4H;2*1,12H;/q-1;;;+3/p-2/b;2*2-1-;.
What are the key properties of bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);iron(3+);4-pyridin-2-yl-1,2-dithia-5-aza-3-azanidacyclopent-4-ene?
bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);iron(3+);4-pyridin-2-yl-1,2-dithia-5-aza-3-azanidacyclopent-4-ene has a molecular weight of 652.20 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);iron(3+);4-pyridin-2-yl-1,2-dithia-5-aza-3-azanidacyclopent-4-ene is sourced from PubChem (CID 139128269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).