2-N,2-N,2'-N,2'-N,7-N,7-N,7'-N,7'-N-octakis(4-methoxyphenyl)-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine

• ChemBase ID: 178445
• Molecular Formular: C81H68N4O8
• Molecular Mass: 1225.42862
• Monoisotopic Mass: 1224.50371516
• SMILES: c12c(c3c(cc(cc3)N(c3ccc(cc3)OC)c3ccc(cc3)OC)C32c2c(c4c3cc(cc4)N(c3ccc(cc3)OC)c3ccc(cc3)OC)ccc(c2)N(c2ccc(cc2)OC)c2ccc(cc2)OC)ccc(c1)N(c1ccc(cc1)OC)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N(c1ccc(cc1)OC)c1ccc2c(c1)C1(c3c2ccc(c3)N(c2ccc(cc2)OC)c2ccc(cc2)OC)c2cc(ccc2c2c1cc(cc2)N(c1ccc(cc1)OC)c1ccc(cc1)OC)N(c1ccc(cc1)OC)c1ccc(cc1)OC
• InChI: InChI=1S/C81H68N4O8/c1-86-65-29-9-53(10-30-65)82(54-11-31-66(87-2)32-12-54)61-25-45-73-74-46-26-62(83(55-13-33-67(88-3)34-14-55)56-15-35-68(89-4)36-16-56)50-78(74)81(77(73)49-61)79-51-63(84(57-17-37-69(90-5)38-18-57)58-19-39-70(91-6)40-20-58)27-47-75(79)76-48-28-64(52-80(76)81)85(59-21-41-71(92-7)42-22-59)60-23-43-72(93-8)44-24-60/h9-52H,1-8H3
• InChIKey: XDXWNHPWWKGTKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N,2-N,2'-N,2'-N,7-N,7-N,7'-N,7'-N-octakis(4-methoxyphenyl)-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine
• IUPAC Traditional name: 2-N,2-N,2'-N,2'-N,7-N,7-N,7'-N,7'-N-octakis(4-methoxyphenyl)-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine
• Synonyms: N2,N2,N2',N2',N7,N7,N7',N7'-Octakis(4-methoxyphenyl)-9,9'-spirobi[9H-fluorene]-2,2',7,7'-tetramine; N,N,N',N',N'',N'',N''',N'''-Octakis(4-methoxyphenyl)-9,9'-spirobi[9H-fluorene]-2,2',7,7'-tetramine; 2,2',7,7'-Tetrakis-(N,N-di-4-methoxyphenylamino)-9,9'-spirobifluorene

Database IDs

• CAS Number: 207739-72-8
• PubChem SID: 164234355
• PubChem CID: 16161850

CALCULATED PROPERTIES

• H Acceptors: 12
• H Donor: 0
• LogD (pH = 5.5): 18.292543
• LogD (pH = 7.4): 18.292543
• Log P: 18.292543
• Molar Refractivity: 367.5129 cm^3
• Polarizability: 143.65712 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Light Grey Solid
• Melting Point: 234-238°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - T296450

Spirobifluorene derivatives are suitable for use as charge-transfer materials, for photovoltaic cells, also as electroluminescent materials.

REFERENCES

• Bach, U., et al.: Nature, 395, 583 (1998)
• Boschloo, G., et al.: J. Phys. Chem. B, 110, 13144 (1998)
• Tatay, S., et al.: J. Mater. Chem., 17, 3037 (1998)