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+)

C17H5F12MnN4O4S2 — CID 139149348

IUPAC6-(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+)
SMILESN#Cc1ccc(C2=NSS[N-]2)nc1.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.[Mn+3]
InChIInChI=1S/C7H3N4S2.2C5H2F6O2.Mn/c8-3-5-1-2-6(9-4-5)7-10-12-13-11-7;2*6-4(7,8)2(12)1-3(13)5(9,10)11;/h1-2,4H;2*1,12H;/q-1;;;+3/p-2/b;2*2-1-;
InChIKeyNHPAJLXAWVHSHR-VIBDZMCESA-L
MW676.30 g/mol
LogP4.14
Rot. Bonds3

About 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+)

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+) (PubChem CID 139149348) has the molecular formula C17H5F12MnN4O4S2 and a molecular weight of 676.30 g/mol. Its IUPAC name is 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+).

Molecular Properties

Compound Name6-(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+)
PubChem CID139149348
Molecular FormulaC17H5F12MnN4O4S2
Molecular Weight676.30 g/mol
Exact Mass675.89
IUPAC Name6-(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+)
SMILESN#Cc1ccc(C2=NSS[N-]2)nc1.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.[Mn+3]
InChIInChI=1S/C7H3N4S2.2C5H2F6O2.Mn/c8-3-5-1-2-6(9-4-5)7-10-12-13-11-7;2*6-4(7,8)2(12)1-3(13)5(9,10)11;/h1-2,4H;2*1,12H;/q-1;;;+3/p-2/b;2*2-1-;
InChIKeyNHPAJLXAWVHSHR-VIBDZMCESA-L
XLogP4.14
TPSA143.40 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.30
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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

Frequently Asked Questions

What is the IUPAC name of 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+)?
The IUPAC name of 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) is 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+).
What is the SMILES notation for 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+)?
The canonical SMILES for 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+) is N#Cc1ccc(C2=NSS[N-]2)nc1.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.[Mn+3].
What is the InChIKey of 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+)?
The InChIKey is NHPAJLXAWVHSHR-VIBDZMCESA-L. The full InChI is InChI=1S/C7H3N4S2.2C5H2F6O2.Mn/c8-3-5-1-2-6(9-4-5)7-10-12-13-11-7;2*6-4(7,8)2(12)1-3(13)5(9,10)11;/h1-2,4H;2*1,12H;/q-1;;;+3/p-2/b;2*2-1-;.
What are the key properties of 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+)?
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+) has a molecular weight of 676.30 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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+) is sourced from PubChem (CID 139149348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).