cobalt(3+) ion 1,3,6,8,10,13,16,19-octaazabicyclo[6.6.6]icosane tris(tetraphenylboranuide)

• ChemBase ID: 148738
• Molecular Formular: C84H90B3CoN8
• Molecular Mass: 1303.0332
• Monoisotopic Mass: 1302.68995612
• SMILES: [B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C1CNCN2CNCCNCN(CN1)CNCCNC2.[Co+3]
• Canonical SMILES: C1CNCN2CNCCNCN(CN1)CNCCNC2.c1ccc(cc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.c1ccc(cc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.c1ccc(cc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.[Co+3]
• InChI: InChI=1S/3C24H20B.C12H30N8.Co/c3*1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-2-14-8-20-11-17-5-3-15-9-19(7-13-1)10-16-4-6-18-12-20;/h3*1-20H;13-18H,1-12H2;/q3*-1;;+3
• InChIKey: QWWJCMVEKOXERY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cobalt(3+) ion 1,3,6,8,10,13,16,19-octaazabicyclo[6.6.6]icosane tris(tetraphenylboranuide)
• IUPAC Traditional name: cobalt(3+) ion 1,3,6,8,10,13,16,19-octaazabicyclo[6.6.6]icosane tritetraphenylborate
• Synonyms: 1,3,6,8,10,13,16,19-Octaazabicyclo[6.6.6]eicosanecobalt tris(tetraphenylborate); Cobalt(III) sepulchrate tris(tetraphenylborate); 1,3,6,8,10,13,16,19-八氮杂二环[6.6.6]二十烷三(四苯硼酸)钴

Database IDs

• CAS Number: 84821-55-6
• MDL Number: MFCD00013153
• PubChem SID: 162242913
• PubChem CID: 12848487

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.9088
• LogD (pH = 7.4): 5.9088
• Log P: 5.9088
• Molar Refractivity: 101.8972 cm^3
• Polarizability: 41.872147 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C84H90B3CoN8

DETAILS

Sigma Aldrich - 261009

Physical form
Organic-soluble form of cobalt(III) sepulchrate