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203-42-9 molecular structure
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14-thiaheptacyclo[14.7.1.1^{4,8}.0^{2,15}.0^{3,13}.0^{20,24}.0^{12,25}]pentacosa-1(24),2(15),3(13),4,6,8,10,12(25),16,18,20,22-dodecaene

ChemBase ID: 107316
Molecular Formular: C24H12S
Molecular Mass: 332.41708
Monoisotopic Mass: 332.06597138
SMILES and InChIs

SMILES:
s1c2c(c3cccc4c3c2ccc4)c2c1c1cccc3cccc2c13
Canonical SMILES:
c1cc2cccc3c2c(c1)c1c2c(sc31)c1c3c2cccc3ccc1
InChI:
InChI=1S/C24H12S/c1-5-13-7-3-11-17-19(13)15(9-1)21-22-16-10-2-6-14-8-4-12-18(20(14)16)24(22)25-23(17)21/h1-12H
InChIKey:
RSYZJSLQEJIVSN-UHFFFAOYSA-N

Cite this record

CBID:107316 http://www.chembase.cn/molecule-107316.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
14-thiaheptacyclo[14.7.1.1^{4,8}.0^{2,15}.0^{3,13}.0^{20,24}.0^{12,25}]pentacosa-1(24),2(15),3(13),4,6,8,10,12(25),16,18,20,22-dodecaene
IUPAC Traditional name
14-thiaheptacyclo[14.7.1.1^{4,8}.0^{2,15}.0^{3,13}.0^{20,24}.0^{12,25}]pentacosa-1(24),2(15),3(13),4,6,8,10,12(25),16,18,20,22-dodecaene
Synonyms
1,8-DINAPHTHYLENETHIOPHENE
CAS Number
203-42-9
PubChem SID
162093193
PubChem CID
221040

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05203314 external link Add to cart Please log in.
Data Source Data ID
PubChem 221040 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.587263  LogD (pH = 7.4) 6.587263 
Log P 6.587263  Molar Refractivity 104.0612 cm3
Polarizability 48.096462 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05203314 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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