2,2,8,8-tetramethyl-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: 137590
• Molecular Formular: C10H18B2N4
• Molecular Mass: 215.89872
• Monoisotopic Mass: 216.1717574
• SMILES: [B-]1(n2ccc[n+]2[B-]([n+]2n1ccc2)(C)C)(C)C
• Canonical SMILES: C[B-]1(C)[n+]2cccn2[B-](n2[n+]1ccc2)(C)C
• InChI: InChI=1S/C10H18B2N4/c1-11(2)13-7-5-9-15(13)12(3,4)16-10-6-8-14(11)16/h5-10H,1-4H3
• InChIKey: FQKONKJRKPASKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,8,8-tetramethyl-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: 2,2,8,8-tetramethyl-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: 1,3,5,7-Tetramethylpyrazabole

Database IDs

• CAS Number: 16998-92-8
• MDL Number: MFCD00216560
• PubChem SID: 162231852
• PubChem CID: 457791

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -7.0573483
• LogD (pH = 7.4): -7.0573483
• Log P: -7.0573483
• Molar Refractivity: 101.9988 cm^3
• Polarizability: 25.49058 Å^3
• Polar Surface Area: 17.62 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C10H18B2N4