pentacyclo[4.2.0.02,5.03,8.04,7]octaazane

• ChemBase ID: 128692
• Molecular Formular: N8
• Molecular Mass: 112.0536
• Monoisotopic Mass: 112.02459204
• SMILES: N12N3N4N1N1N4N3N21
• Canonical SMILES: N12N3N4N2N2N1N3N42
• InChI: InChI=1S/N8/c1-2-5-3(1)7-4(1)6(2)8(5)7
• InChIKey: QKLIVIBCUWQEME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentacyclo[4.2.0.0^2,^5.0^3,^8.0^4,^7]octaazane
• IUPAC Traditional name: octaazacubane
• Synonyms: Octaazapentacyclo[4.2.0.0^2,5.0^3,8.0^4,7]octane; Cubaazane; Nitrogen octaatomic molecule; Octaazacubane

Database IDs

• CAS Number: 78998-15-9
• PubChem SID: 162222998
• PubChem CID: 57469154
• Wikipedia Title: Octaazacubane

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): -14.186877
• LogD (pH = 7.4): -14.186877
• Log P: -14.186877
• Molar Refractivity: 32.1472 cm^3
• Polarizability: 8.705829 Å^3
• Polar Surface Area: 25.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 2.69 g/cm^3 (predicted)