1λ5,3,7λ5,9-tetraaza-2,8-diboratricyclo[7.3.0.03,7]dodeca-1(12),4,6,10-tetraene-1,7-bis(ylium)-2,8-diuide

• ChemBase ID: 137897
• Molecular Formular: C6H8B2N4
• Molecular Mass: 157.77652
• Monoisotopic Mass: 158.09350708
• SMILES: [BH-]1n2ccc[n+]2[BH-]n2[n+]1ccc2
• Canonical SMILES: c1c[n+]2n(c1)[BH-][n+]1n([BH-]2)ccc1
• InChI: InChI=1S/C6H10B2N4/c1-3-9-7-11-5-2-6-12(11)8-10(9)4-1/h1-6H,7-8H2
• InChIKey: GOPVOXZLRNYLES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1λ^5,3,7λ^5,9-tetraaza-2,8-diboratricyclo[7.3.0.0^3,^7]dodeca-1(12),4,6,10-tetraene-1,7-bis(ylium)-2,8-diuide
• IUPAC Traditional name: 1λ^5,3,7λ^5,9-tetraaza-2,8-diboratricyclo[7.3.0.0^3,^7]dodeca-1(12),4,6,10-tetraene-1,7-bis(ylium)-2,8-diuide
• Synonyms: Pyrazabole

Database IDs

• CAS Number: 16998-91-7
• MDL Number: MFCD00192421
• PubChem SID: 162232158
• PubChem CID: 6334128

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -7.2681484
• LogD (pH = 7.4): -7.2681484
• Log P: -7.2681484
• Molar Refractivity: 81.416 cm^3
• Polarizability: 18.120378 Å^3
• Polar Surface Area: 17.62 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81-83 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C6H10B2N4