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945668-94-0 molecular structure
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10-(4-{2-thia-9-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl}piperazin-1-yl)-2-thia-9-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

ChemBase ID: 177236
Molecular Formular: C30H24N4S2
Molecular Mass: 504.66836
Monoisotopic Mass: 504.14423879
SMILES and InChIs

SMILES:
N1=C(c2c(Sc3c1cccc3)cccc2)N1CCN(CC1)C1=Nc2c(Sc3c1cccc3)cccc2
Canonical SMILES:
c1ccc2c(c1)Sc1ccccc1N=C2N1CCN(CC1)C1=Nc2ccccc2Sc2c1cccc2
InChI:
InChI=1S/C30H24N4S2/c1-5-13-25-21(9-1)29(31-23-11-3-7-15-27(23)35-25)33-17-19-34(20-18-33)30-22-10-2-6-14-26(22)36-28-16-8-4-12-24(28)32-30/h1-16H,17-20H2
InChIKey:
MFQIBYYFBRAARW-UHFFFAOYSA-N

Cite this record

CBID:177236 http://www.chembase.cn/molecule-177236.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
10-(4-{2-thia-9-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl}piperazin-1-yl)-2-thia-9-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
IUPAC Traditional name
10-(4-{2-thia-9-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl}piperazin-1-yl)-2-thia-9-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
Synonyms
11,11'-(1,4-Piperazinediyl)bis-dibenzo[b,f][1,4]thiazepine
Quetiapine Dimer Impurity
CAS Number
945668-94-0
PubChem SID
164233146
PubChem CID
24740561

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC Q509960 external link Add to cart
PubChem 24740561 external link
Data Source Data ID Price
TRC
Q509960 external link Add to cart Please log in.
Data Source Data ID
PubChem 24740561 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 7.051057  LogD (pH = 7.4) 7.0527296 
Log P 7.052751  Molar Refractivity 157.461 cm3
Polarizability 57.759228 Å3 Polar Surface Area 31.2 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Apperance
Pale Yellow Solid expand Show data source
Melting Point
291-294°C expand Show data source
Storage Condition
Refrigerator 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 - Q509960 external link
An impurity of Quetiapine.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Xu, H., et al.: J. Pharm. Biomed. Anal., 47, 658 (2008)
  • • Stolarczyk, E., et al.: Pharm. Develop. Technol., 14, 27 (2008)
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PATENTS

PATENTS

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INTERNET

INTERNET

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