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121086-10-0 molecular structure
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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 and InChIs

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

Cite this record

CBID:162683 http://www.chembase.cn/molecule-162683.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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-1λ5,3-diaza-2-boratricyclo[7.3.0.03,7]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-1λ5,3-diaza-2-boratricyclo[7.3.0.03,7]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
CAS Number
121086-10-0
PubChem SID
162256818
PubChem CID
45038427

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B674930 external link Add to cart
PubChem 45038427 external link
Data Source Data ID Price
TRC
B674930 external link Add to cart Please log in.
Data Source Data ID
PubChem 45038427 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.1688  H Acceptors
H Donor LogD (pH = 5.5) -1.0050696 
LogD (pH = 7.4) 0.8031493  Log P 1.7041258 
Molar Refractivity 225.6779 cm3 Polarizability 83.35744 Å3
Polar Surface Area 80.9 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Apperance
Dark Red Solid expand Show data source
Melting Point
82-84°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B674930 external link
An fluorescent analogue of Spiperone.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Arnett, C.D., et al.: J. Nucl. Med., 27, 1878 (1986)
  • • Bowen, W.D., et al.: Eur. J. Pharmacol.; 177, 111 (1986)
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PATENTS

PATENTS

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INTERNET

INTERNET

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