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105176-22-5 molecular structure
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5-[3-ethoxy-4-(3-ethyl-5-methyl-2,3-dihydro-1,3-benzothiazol-2-ylidene)but-2-en-1-ylidene]-3-ethyl-2-[(3-ethyl-4,5-diphenyl-2,3-dihydro-1,3-thiazol-2-ylidene)methyl]-4-oxo-4,5-dihydro-1,3-thiazol-3-ium iodide

ChemBase ID: 150518
Molecular Formular: C39H40IN3O2S3
Molecular Mass: 805.85327
Monoisotopic Mass: 805.13273854
SMILES and InChIs

SMILES:
CCn1c2cc(ccc2s/c/1=C\C(=C\C=C\1/C(=O)[N+](=C(S1)/C=c\1/n(c(c(s1)c1ccccc1)c1ccccc1)CC)CC)\OCC)C.[I-]
Canonical SMILES:
CCO/C(=C\C=C/1\SC(=[N+](C1=O)CC)/C=c/1\sc(c(n1CC)c1ccccc1)c1ccccc1)/C=c/1\sc2c(n1CC)cc(cc2)C.[I-]
InChI:
InChI=1S/C39H40N3O2S3.HI/c1-6-40-31-24-27(5)20-22-32(31)45-34(40)25-30(44-9-4)21-23-33-39(43)42(8-3)36(46-33)26-35-41(7-2)37(28-16-12-10-13-17-28)38(47-35)29-18-14-11-15-19-29;/h10-26H,6-9H2,1-5H3;1H/q+1;/p-1
InChIKey:
RRGPZNSNORJTEB-UHFFFAOYSA-M

Cite this record

CBID:150518 http://www.chembase.cn/molecule-150518.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[3-ethoxy-4-(3-ethyl-5-methyl-2,3-dihydro-1,3-benzothiazol-2-ylidene)but-2-en-1-ylidene]-3-ethyl-2-[(3-ethyl-4,5-diphenyl-2,3-dihydro-1,3-thiazol-2-ylidene)methyl]-4-oxo-4,5-dihydro-1,3-thiazol-3-ium iodide
IUPAC Traditional name
5-[3-ethoxy-4-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)but-2-en-1-ylidene]-3-ethyl-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-2-ylidene)methyl]-4-oxo-1,3-thiazol-3-ium iodide
Synonyms
5-[3-Ethoxy-4-(3-ethyl-5-methyl-2(3H)-benzothiazolylidene)-2-butenylidene]-3-ethyl-2-[(3-ethyl-4,5-diphenyl-2(3H)-thiazolylidene)methyl]-4,5-dihydro-4-oxothiazolium iodide
CAS Number
105176-22-5
MDL Number
MFCD00192129
PubChem SID
24864076
162244679
PubChem CID
20055620

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
386200 external link Add to cart Please log in.
Data Source Data ID
PubChem 20055620 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.801464  LogD (pH = 7.4) 5.8034797 
Log P 5.8035054  Molar Refractivity 230.1037 cm3
Polarizability 78.20908 Å3 Polar Surface Area 35.79 Å2
Rotatable Bonds 10  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
214 °C (dec.)(lit.) expand Show data source
Absorption Wavelength
λmax 652 nm expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Compostion
Dye content, 95% expand Show data source
Empirical Formula (Hill Notation)
C39H40IN3O2S3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 386200 external link
Packaging
500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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