cyano selenocyanate;tris(1,4,7,10,13,16-hexaoxacyclooctadecane)

C40H72N4O18Se2 — CID 139143035

IUPACcyano selenocyanate;tris(1,4,7,10,13,16-hexaoxacyclooctadecane)
SMILESC1COCCOCCOCCOCCOCCO1.C1COCCOCCOCCOCCOCCO1.C1COCCOCCOCCOCCOCCO1.N#C[Se]C#N.N#C[Se]C#N
InChIInChI=1S/3C12H24O6.2C2N2Se/c3*1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1;2*3-1-5-2-4/h3*1-12H2;;
InChIKeyMWYYKGYHOGAETB-UHFFFAOYSA-N
MW1054.95 g/mol
LogP-0.40
Rot. Bonds

About cyano selenocyanate;tris(1,4,7,10,13,16-hexaoxacyclooctadecane)

cyano selenocyanate;tris(1,4,7,10,13,16-hexaoxacyclooctadecane) (PubChem CID 139143035) has the molecular formula C40H72N4O18Se2 and a molecular weight of 1054.95 g/mol. Its IUPAC name is cyano selenocyanate;tris(1,4,7,10,13,16-hexaoxacyclooctadecane).

Molecular Properties

Compound Namecyano selenocyanate;tris(1,4,7,10,13,16-hexaoxacyclooctadecane)
PubChem CID139143035
Molecular FormulaC40H72N4O18Se2
Molecular Weight1054.95 g/mol
Exact Mass1056.32
IUPAC Namecyano selenocyanate;tris(1,4,7,10,13,16-hexaoxacyclooctadecane)
SMILESC1COCCOCCOCCOCCOCCO1.C1COCCOCCOCCOCCOCCO1.C1COCCOCCOCCOCCOCCO1.N#C[Se]C#N.N#C[Se]C#N
InChIInChI=1S/3C12H24O6.2C2N2Se/c3*1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1;2*3-1-5-2-4/h3*1-12H2;;
InChIKeyMWYYKGYHOGAETB-UHFFFAOYSA-N
XLogP-0.40
TPSA261.30 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001054.95
LogP ≤ 5-0.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyano selenocyanate;tris(1,4,7,10,13,16-hexaoxacyclooctadecane)?
The IUPAC name of cyano selenocyanate;tris(1,4,7,10,13,16-hexaoxacyclooctadecane) (CID 139143035) is cyano selenocyanate;tris(1,4,7,10,13,16-hexaoxacyclooctadecane).
What is the SMILES notation for cyano selenocyanate;tris(1,4,7,10,13,16-hexaoxacyclooctadecane)?
The canonical SMILES for cyano selenocyanate;tris(1,4,7,10,13,16-hexaoxacyclooctadecane) is C1COCCOCCOCCOCCOCCO1.C1COCCOCCOCCOCCOCCO1.C1COCCOCCOCCOCCOCCO1.N#C[Se]C#N.N#C[Se]C#N.
What is the InChIKey of cyano selenocyanate;tris(1,4,7,10,13,16-hexaoxacyclooctadecane)?
The InChIKey is MWYYKGYHOGAETB-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H24O6.2C2N2Se/c3*1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1;2*3-1-5-2-4/h3*1-12H2;;.
What are the key properties of cyano selenocyanate;tris(1,4,7,10,13,16-hexaoxacyclooctadecane)?
cyano selenocyanate;tris(1,4,7,10,13,16-hexaoxacyclooctadecane) has a molecular weight of 1054.95 g/mol, XLogP of -0.40, 0 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for cyano selenocyanate;tris(1,4,7,10,13,16-hexaoxacyclooctadecane) is sourced from PubChem (CID 139143035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).