2,2-difluoro-4-(2-{[4-(2-{8-[4-(4-fluorophenyl)-4-oxobutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl}ethyl)phenyl]carbamoyl}ethyl)-10,12-dimethyl-1λ5,3-diaza-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-1-ylium-2-uide

• ChemBase ID: 162683
• Molecular Formular: C45H48BF3N6O3
• Molecular Mass: 788.7072296
• Monoisotopic Mass: 788.38330449
• SMILES: c1cc(NC(=O)CCc2ccc3n2[B-]([N+]2=C(C=C(C2=C3)C)C)(F)F)ccc1CCN1CN(C2(C1=O)CCN(CC2)CCCC(=O)c1ccc(cc1)F)c1ccccc1
• Canonical SMILES: O=C(Nc1ccc(cc1)CCN1CN(C2(C1=O)CCN(CC2)CCCC(=O)c1ccc(cc1)F)c1ccccc1)CCc1ccc2n1[B-](F)(F)[N+]1=C(C)C=C(C1=C2)C
• InChI: InChI=1S/C45H48BF3N6O3/c1-32-29-33(2)54-41(32)30-40-19-18-39(55(40)46(54,48)49)20-21-43(57)50-37-16-10-34(11-17-37)22-26-52-31-53(38-7-4-3-5-8-38)45(44(52)58)23-27-51(28-24-45)25-6-9-42(56)35-12-14-36(47)15-13-35/h3-5,7-8,10-19,29-30H,6,9,20-28,31H2,1-2H3,(H,50,57)
• InChIKey: BBVNLSGOIFEWSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoro-4-(2-{[4-(2-{8-[4-(4-fluorophenyl)-4-oxobutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl}ethyl)phenyl]carbamoyl}ethyl)-10,12-dimethyl-1λ^5,3-diaza-2-boratricyclo[7.3.0.0^3,^7]dodeca-1(12),4,6,8,10-pentaen-1-ylium-2-uide
• IUPAC Traditional name: 2,2-difluoro-4-(2-{[4-(2-{8-[4-(4-fluorophenyl)-4-oxobutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl}ethyl)phenyl]carbamoyl}ethyl)-10,12-dimethyl-1λ^5,3-diaza-2-boratricyclo[7.3.0.0^3,^7]dodeca-1(12),4,6,8,10-pentaen-1-ylium-2-uide
• Synonyms: (T-4)-[5-[(3,5-dimethyl-2H-pyrrol-2-ylidene-κN)methyl]-N-[4-[2-[8-[4-(4-fluorophenyl)-4-oxobutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]dec-3-yl]ethyl]phenyl]-1H-pyrrole-2-propanamidato-κN1]difluoro-boron; 3-Bodipy-propanoic Acid N-Phenethylspiperone Amide

Database IDs

• CAS Number: 121086-10-0
• PubChem SID: 162256818
• PubChem CID: 45038427

CALCULATED PROPERTIES

• Acid pKa: 14.1688
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0050696
• LogD (pH = 7.4): 0.8031493
• Log P: 1.7041258
• Molar Refractivity: 225.6779 cm^3
• Polarizability: 83.35744 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Dark Red Solid
• Melting Point: 82-84°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - B674930

An fluorescent analogue of Spiperone.

REFERENCES

• Arnett, C.D., et al.: J. Nucl. Med., 27, 1878 (1986)
• Bowen, W.D., et al.: Eur. J. Pharmacol.; 177, 111 (1986)