cobalt(3+);bis(ethane-1,2-diamine);2,3,4,5,6-pentafluorobenzoate;dithiocyanate

C13H16CoF5N6O2S2 — CID 173445274

IUPACcobalt(3+);bis(ethane-1,2-diamine);2,3,4,5,6-pentafluorobenzoate;dithiocyanate
SMILESN#C[S-].N#C[S-].NCCN.NCCN.O=C([O-])c1c(F)c(F)c(F)c(F)c1F.[Co+3]
InChIInChI=1S/C7HF5O2.2C2H8N2.2CHNS.Co/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10;2*3-1-2-4;2*2-1-3;/h(H,13,14);2*1-4H2;2*3H;/q;;;;;+3/p-3
InChIKeyRQQBQLLLNDIQFI-UHFFFAOYSA-K
MW506.37 g/mol
LogP-1.42
Rot. Bonds3

About cobalt(3+);bis(ethane-1,2-diamine);2,3,4,5,6-pentafluorobenzoate;dithiocyanate

cobalt(3+);bis(ethane-1,2-diamine);2,3,4,5,6-pentafluorobenzoate;dithiocyanate (PubChem CID 173445274) has the molecular formula C13H16CoF5N6O2S2 and a molecular weight of 506.37 g/mol. Its IUPAC name is cobalt(3+);bis(ethane-1,2-diamine);2,3,4,5,6-pentafluorobenzoate;dithiocyanate.

Molecular Properties

Compound Namecobalt(3+);bis(ethane-1,2-diamine);2,3,4,5,6-pentafluorobenzoate;dithiocyanate
PubChem CID173445274
Molecular FormulaC13H16CoF5N6O2S2
Molecular Weight506.37 g/mol
Exact Mass506.00
IUPAC Namecobalt(3+);bis(ethane-1,2-diamine);2,3,4,5,6-pentafluorobenzoate;dithiocyanate
SMILESN#C[S-].N#C[S-].NCCN.NCCN.O=C([O-])c1c(F)c(F)c(F)c(F)c1F.[Co+3]
InChIInChI=1S/C7HF5O2.2C2H8N2.2CHNS.Co/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10;2*3-1-2-4;2*2-1-3;/h(H,13,14);2*1-4H2;2*3H;/q;;;;;+3/p-3
InChIKeyRQQBQLLLNDIQFI-UHFFFAOYSA-K
XLogP-1.42
TPSA191.79 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.37
LogP ≤ 5-1.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cobalt(3+);bis(ethane-1,2-diamine);2,3,4,5,6-pentafluorobenzoate;dithiocyanate?
The IUPAC name of cobalt(3+);bis(ethane-1,2-diamine);2,3,4,5,6-pentafluorobenzoate;dithiocyanate (CID 173445274) is cobalt(3+);bis(ethane-1,2-diamine);2,3,4,5,6-pentafluorobenzoate;dithiocyanate.
What is the SMILES notation for cobalt(3+);bis(ethane-1,2-diamine);2,3,4,5,6-pentafluorobenzoate;dithiocyanate?
The canonical SMILES for cobalt(3+);bis(ethane-1,2-diamine);2,3,4,5,6-pentafluorobenzoate;dithiocyanate is N#C[S-].N#C[S-].NCCN.NCCN.O=C([O-])c1c(F)c(F)c(F)c(F)c1F.[Co+3].
What is the InChIKey of cobalt(3+);bis(ethane-1,2-diamine);2,3,4,5,6-pentafluorobenzoate;dithiocyanate?
The InChIKey is RQQBQLLLNDIQFI-UHFFFAOYSA-K. The full InChI is InChI=1S/C7HF5O2.2C2H8N2.2CHNS.Co/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10;2*3-1-2-4;2*2-1-3;/h(H,13,14);2*1-4H2;2*3H;/q;;;;;+3/p-3.
What are the key properties of cobalt(3+);bis(ethane-1,2-diamine);2,3,4,5,6-pentafluorobenzoate;dithiocyanate?
cobalt(3+);bis(ethane-1,2-diamine);2,3,4,5,6-pentafluorobenzoate;dithiocyanate has a molecular weight of 506.37 g/mol, XLogP of -1.42, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(3+);bis(ethane-1,2-diamine);2,3,4,5,6-pentafluorobenzoate;dithiocyanate is sourced from PubChem (CID 173445274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).