copper;2,4,6-tripyridin-2-ylpyridine;diisothiocyanate

C22H14CuN6S2 — CID 139067282

IUPACcopper;2,4,6-tripyridin-2-ylpyridine;diisothiocyanate
SMILES[Cu+2].[N-]=C=S.[N-]=C=S.c1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)nc1
InChIInChI=1S/C20H14N4.2CNS.Cu/c1-4-10-21-16(7-1)15-13-19(17-8-2-5-11-22-17)24-20(14-15)18-9-3-6-12-23-18;2*2-1-3;/h1-14H;;;/q;2*-1;+2
InChIKeyYYEFNJKAJJFUBD-UHFFFAOYSA-N
MW490.08 g/mol
LogP5.58
Rot. Bonds3

About copper;2,4,6-tripyridin-2-ylpyridine;diisothiocyanate

copper;2,4,6-tripyridin-2-ylpyridine;diisothiocyanate (PubChem CID 139067282) has the molecular formula C22H14CuN6S2 and a molecular weight of 490.08 g/mol. Its IUPAC name is copper;2,4,6-tripyridin-2-ylpyridine;diisothiocyanate.

Molecular Properties

Compound Namecopper;2,4,6-tripyridin-2-ylpyridine;diisothiocyanate
PubChem CID139067282
Molecular FormulaC22H14CuN6S2
Molecular Weight490.08 g/mol
Exact Mass489.00
IUPAC Namecopper;2,4,6-tripyridin-2-ylpyridine;diisothiocyanate
SMILES[Cu+2].[N-]=C=S.[N-]=C=S.c1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)nc1
InChIInChI=1S/C20H14N4.2CNS.Cu/c1-4-10-21-16(7-1)15-13-19(17-8-2-5-11-22-17)24-20(14-15)18-9-3-6-12-23-18;2*2-1-3;/h1-14H;;;/q;2*-1;+2
InChIKeyYYEFNJKAJJFUBD-UHFFFAOYSA-N
XLogP5.58
TPSA96.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.08
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of copper;2,4,6-tripyridin-2-ylpyridine;diisothiocyanate?
The IUPAC name of copper;2,4,6-tripyridin-2-ylpyridine;diisothiocyanate (CID 139067282) is copper;2,4,6-tripyridin-2-ylpyridine;diisothiocyanate.
What is the SMILES notation for copper;2,4,6-tripyridin-2-ylpyridine;diisothiocyanate?
The canonical SMILES for copper;2,4,6-tripyridin-2-ylpyridine;diisothiocyanate is [Cu+2].[N-]=C=S.[N-]=C=S.c1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)nc1.
What is the InChIKey of copper;2,4,6-tripyridin-2-ylpyridine;diisothiocyanate?
The InChIKey is YYEFNJKAJJFUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4.2CNS.Cu/c1-4-10-21-16(7-1)15-13-19(17-8-2-5-11-22-17)24-20(14-15)18-9-3-6-12-23-18;2*2-1-3;/h1-14H;;;/q;2*-1;+2.
What are the key properties of copper;2,4,6-tripyridin-2-ylpyridine;diisothiocyanate?
copper;2,4,6-tripyridin-2-ylpyridine;diisothiocyanate has a molecular weight of 490.08 g/mol, XLogP of 5.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for copper;2,4,6-tripyridin-2-ylpyridine;diisothiocyanate is sourced from PubChem (CID 139067282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).