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3646-61-5 molecular structure
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(2Z,10Z)-6,14-dichloro-3,11-diphenyl-2,10-diazatricyclo[10.4.0.04,9]hexadeca-1(12),2,4(9),5,7,10,13,15-octaene

ChemBase ID: 179872
Molecular Formular: C26H16Cl2N2
Molecular Mass: 427.32464
Monoisotopic Mass: 426.06905388
SMILES and InChIs

SMILES:
N1=C(c2c(N=C(c3c1ccc(c3)Cl)c1ccccc1)ccc(c2)Cl)c1ccccc1
Canonical SMILES:
Clc1ccc2c(c1)C(=Nc1c(C(=N2)c2ccccc2)cc(cc1)Cl)c1ccccc1
InChI:
InChI=1S/C26H16Cl2N2/c27-19-11-13-23-21(15-19)25(17-7-3-1-4-8-17)29-24-14-12-20(28)16-22(24)26(30-23)18-9-5-2-6-10-18/h1-16H/b25-21-,26-22-,29-24-,29-25-,30-23-,30-26-
InChIKey:
MQGFJTPZIBDFDR-JOHVSHHLSA-N

Cite this record

CBID:179872 http://www.chembase.cn/molecule-179872.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2Z,10Z)-6,14-dichloro-3,11-diphenyl-2,10-diazatricyclo[10.4.0.04,9]hexadeca-1(12),2,4(9),5,7,10,13,15-octaene
IUPAC Traditional name
(2Z,10Z)-6,14-dichloro-3,11-diphenyl-2,10-diazatricyclo[10.4.0.04,9]hexadeca-1(12),2,4(9),5,7,10,13,15-octaene
Synonyms
U-10293
CAS Number
3646-61-5
PubChem SID
164235782
PubChem CID
19276

DATA SOURCES

DATA SOURCES

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InterBioScreen
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Data Source Data ID
PubChem 19276 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 8.450305  LogD (pH = 7.4) 8.450313 
Log P 8.450313  Molar Refractivity 128.2518 cm3
Polarizability 47.167305 Å3 Polar Surface Area 24.72 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Mechanism of Action
Estrogen expand Show data source
Application(s)
Estrogen expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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