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155614-01-0 molecular structure
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4-(2-{2-chloro-3-[2-(2,6-diphenyl-4H-thiopyran-4-ylidene)ethylidene]cyclohex-1-en-1-yl}ethenyl)-2,6-diphenyl-1λ4-thiopyran-1-ylium; tetrafluoroboranuide

ChemBase ID: 150868
Molecular Formular: C44H34BClF4S2
Molecular Mass: 749.1283728
Monoisotopic Mass: 748.18196405
SMILES and InChIs

SMILES:
[B-](F)(F)(F)F.c1ccc(cc1)c1cc(cc([s+]1)c1ccccc1)/C=C/C1=C(/C(=C\C=C/2\C=C(SC(=C2)c2ccccc2)c2ccccc2)/CCC1)Cl
Canonical SMILES:
F[B-](F)(F)F.ClC1=C(CCC/C/1=C/C=C/1\C=C(SC(=C1)c1ccccc1)c1ccccc1)/C=C/c1cc([s+]c(c1)c1ccccc1)c1ccccc1
InChI:
InChI=1S/C44H34ClS2.BF4/c45-44-38(26-24-32-28-40(34-14-5-1-6-15-34)46-41(29-32)35-16-7-2-8-17-35)22-13-23-39(44)27-25-33-30-42(36-18-9-3-10-19-36)47-43(31-33)37-20-11-4-12-21-37;2-1(3,4)5/h1-12,14-21,24-31H,13,22-23H2;/q+1;-1
InChIKey:
QRLZQHNDSCIJTI-UHFFFAOYSA-N

Cite this record

CBID:150868 http://www.chembase.cn/molecule-150868.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2-{2-chloro-3-[2-(2,6-diphenyl-4H-thiopyran-4-ylidene)ethylidene]cyclohex-1-en-1-yl}ethenyl)-2,6-diphenyl-1λ4-thiopyran-1-ylium; tetrafluoroboranuide
IUPAC Traditional name
4-(2-{2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohex-1-en-1-yl}ethenyl)-2,6-diphenyl-1λ4-thiopyran-1-ylium tetrafluoroborate
Synonyms
4-[2-[2-Chloro-3-[(2,6-diphenyl-4H-thiopyran-4-ylidene)ethylidene]-1-cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium tetrafluoroborate
IR-1061
四氟硼酸 4-[2-[2-氯-3-[(2,6-二苯基-4H-噻喃-4-亚基)亚乙基]-1-环己烯-1-基]乙烯基]-2,6-二苯基硫代吡喃鎓
CAS Number
155614-01-0
MDL Number
MFCD00191915
PubChem SID
24865294
162245028
PubChem CID
71311491

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 71311491 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 8.4517975  LogD (pH = 7.4) 8.4517975 
Log P 8.4517975  Molar Refractivity 230.1615 cm3
Polarizability 82.00786 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
222 °C (dec.)(lit.) expand Show data source
Absorption Wavelength
λmax 1061 nm in methylene chloride expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
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
Storage Temperature
-20°C expand Show data source
2-8°C expand Show data source
Compostion
Dye content, ~80% expand Show data source
Dye content, 80% expand Show data source
Empirical Formula (Hill Notation)
C44H34ClS2 · BF4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 405124 external link
Features and Benefits
Q-switching IR laser dye.
Packaging
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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