butyl 9-(dicyanomethylidene)-2,5,7-trinitro-9H-fluorene-4-carboxylate|butyl 9-(dicyanomethylidene)-2,5,7-trinitrofluorene-4-carboxylate|butyl 9-(dicyanomethylidene)-2,5,7-trinitro-9H-fluorene-4-carb...

General Information

Structure

Molecular Formula

C₂₁H₁₃N₅O₈

Molecular Mass

463.35662

Exact Mass

463.0764124

Charge

InChI

InChI=1S/C21H13N5O8/c1-2-3-4-34-21(27)16-7-12(24(28)29)5-14-18(11(9-22)10-23)15-6-13(25(30)31)8-17(26(32)33)20(15)19(14)16/h5-8H,2-4H2,1H3

InChIKey

JYAJGBHGKYVZDJ-UHFFFAOYSA-N

Canonic Smiles

CCCCOC(=O)c1cc(cc2c1c1c(C2=C(C#N)C#N)cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]

Isomeric Smiles

[N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])C(=C(C#N)C#N)c1c2c(cc(c1)[N+](=O)[O-])C(=O)OCCCC)[O-]

Calculated Properties

JChem

Acid pKa

19.805803

H Acceptors

H Donor

LogD (pH = 5.5)

4.4270673

LogD (pH = 7.4)

4.4270673

Log P

4.4270673

Molar Refractivity

127.5967

Polarizability

43.14305

Polar Surface Area

211.34

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC Traditional name

butyl 9-(dicyanomethylidene)-2,5,7-trinitrofluorene-4-carboxylate

Synonyms

butyl 9-(dicyanomethylidene)-2,5,7-trinitro-9H-fluorene-4-carboxylate

IUPAC name

butyl 9-(dicyanomethylidene)-2,5,7-trinitro-9H-fluorene-4-carboxylate

Names and Identifiers

Registration numbers

PubChem SID

162067166

PubChem CID

2775745

MDL Number

MFCD00275838

Registration numbers

Properties

Related Proteins

Molecular Spectra

Molecule Details

References

PubChem Literature

No Data Available

Click here to submit data

References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:80046