2,5-dibutyl-7,8-diselenabicyclo[4.2.0]octa-1(6),2,4-triene-3,4-dicarbonitrile

C16H18N2Se2 — CID 132568370

IUPAC2,5-dibutyl-7,8-diselenabicyclo[4.2.0]octa-1(6),2,4-triene-3,4-dicarbonitrile
SMILESCCCCc1c(C#N)c(C#N)c(CCCC)c2[se][se]c12
InChIInChI=1S/C16H18N2Se2/c1-3-5-7-11-13(9-17)14(10-18)12(8-6-4-2)16-15(11)19-20-16/h3-8H2,1-2H3
InChIKeyZYEOPMGYCDYZLW-UHFFFAOYSA-N
MW396.25 g/mol
LogP3.38
Rot. Bonds6

About 2,5-dibutyl-7,8-diselenabicyclo[4.2.0]octa-1(6),2,4-triene-3,4-dicarbonitrile

2,5-dibutyl-7,8-diselenabicyclo[4.2.0]octa-1(6),2,4-triene-3,4-dicarbonitrile (PubChem CID 132568370) has the molecular formula C16H18N2Se2 and a molecular weight of 396.25 g/mol. Its IUPAC name is 2,5-dibutyl-7,8-diselenabicyclo[4.2.0]octa-1(6),2,4-triene-3,4-dicarbonitrile.

Molecular Properties

Compound Name2,5-dibutyl-7,8-diselenabicyclo[4.2.0]octa-1(6),2,4-triene-3,4-dicarbonitrile
PubChem CID132568370
Molecular FormulaC16H18N2Se2
Molecular Weight396.25 g/mol
Exact Mass397.98
IUPAC Name2,5-dibutyl-7,8-diselenabicyclo[4.2.0]octa-1(6),2,4-triene-3,4-dicarbonitrile
SMILESCCCCc1c(C#N)c(C#N)c(CCCC)c2[se][se]c12
InChIInChI=1S/C16H18N2Se2/c1-3-5-7-11-13(9-17)14(10-18)12(8-6-4-2)16-15(11)19-20-16/h3-8H2,1-2H3
InChIKeyZYEOPMGYCDYZLW-UHFFFAOYSA-N
XLogP3.38
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.25
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2,5-dibutyl-7,8-diselenabicyclo[4.2.0]octa-1(6),2,4-triene-3,4-dicarbonitrile?
The IUPAC name of 2,5-dibutyl-7,8-diselenabicyclo[4.2.0]octa-1(6),2,4-triene-3,4-dicarbonitrile (CID 132568370) is 2,5-dibutyl-7,8-diselenabicyclo[4.2.0]octa-1(6),2,4-triene-3,4-dicarbonitrile.
What is the SMILES notation for 2,5-dibutyl-7,8-diselenabicyclo[4.2.0]octa-1(6),2,4-triene-3,4-dicarbonitrile?
The canonical SMILES for 2,5-dibutyl-7,8-diselenabicyclo[4.2.0]octa-1(6),2,4-triene-3,4-dicarbonitrile is CCCCc1c(C#N)c(C#N)c(CCCC)c2[se][se]c12.
What is the InChIKey of 2,5-dibutyl-7,8-diselenabicyclo[4.2.0]octa-1(6),2,4-triene-3,4-dicarbonitrile?
The InChIKey is ZYEOPMGYCDYZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2Se2/c1-3-5-7-11-13(9-17)14(10-18)12(8-6-4-2)16-15(11)19-20-16/h3-8H2,1-2H3.
What are the key properties of 2,5-dibutyl-7,8-diselenabicyclo[4.2.0]octa-1(6),2,4-triene-3,4-dicarbonitrile?
2,5-dibutyl-7,8-diselenabicyclo[4.2.0]octa-1(6),2,4-triene-3,4-dicarbonitrile has a molecular weight of 396.25 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibutyl-7,8-diselenabicyclo[4.2.0]octa-1(6),2,4-triene-3,4-dicarbonitrile is sourced from PubChem (CID 132568370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).