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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
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ChemBase ID:
177236
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Molecular Formular:
C30H24N4S2
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Molecular Mass:
504.66836
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Monoisotopic Mass:
504.14423879
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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
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Cite this record
CBID:177236 http://www.chembase.cn/molecule-177236.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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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
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Synonyms
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11,11'-(1,4-Piperazinediyl)bis-dibenzo[b,f][1,4]thiazepine
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Quetiapine Dimer Impurity
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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4
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H Donor
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0
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LogD (pH = 5.5)
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7.051057
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LogD (pH = 7.4)
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7.0527296
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Log P
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7.052751
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Molar Refractivity
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157.461 cm3
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Polarizability
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57.759228 Å3
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Polar Surface Area
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31.2 Å2
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Rotatable Bonds
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0
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent