5,11-dibromo-1λ5,3λ5,7,9-tetraaza-2,8-diboratricyclo[7.3.0.03,7]dodeca-1(12),3,5,10-tetraene-1,3-bis(ylium)-2,8-diuide

• ChemBase ID: 137694
• Molecular Formular: C6H6B2Br2N4
• Molecular Mass: 315.56864
• Monoisotopic Mass: 313.91453101
• SMILES: [BH-]1n2cc(c[n+]2[BH-][n+]2n1cc(c2)Br)Br
• Canonical SMILES: Brc1c[n+]2n(c1)[BH-]n1[n+]([BH-]2)cc(c1)Br
• InChI: InChI=1S/C6H8B2Br2N4/c9-5-1-11-7-13-3-6(10)4-14(13)8-12(11)2-5/h1-4H,7-8H2
• InChIKey: DWRUZWSNQVHNKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,11-dibromo-1λ^5,3λ^5,7,9-tetraaza-2,8-diboratricyclo[7.3.0.0^3,^7]dodeca-1(12),3,5,10-tetraene-1,3-bis(ylium)-2,8-diuide
• IUPAC Traditional name: 5,11-dibromo-1λ^5,3λ^5,7,9-tetraaza-2,8-diboratricyclo[7.3.0.0^3,^7]dodeca-1(12),3,5,10-tetraene-1,3-bis(ylium)-2,8-diuide
• Synonyms: 2,6-Dibromopyrazabole

Database IDs

• CAS Number: 16998-93-9
• MDL Number: MFCD00191994
• PubChem SID: 162231956
• PubChem CID: 6334129

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -5.6845484
• LogD (pH = 7.4): -5.6845484
• Log P: -5.6845484
• Molar Refractivity: 96.6616 cm^3
• Polarizability: 23.940956 Å^3
• Polar Surface Area: 17.62 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140-142 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C6H8B2Br2N4