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83592-28-3 molecular structure
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4-(2-{2-chloro-3-[2-(2-phenyl-4H-chromen-4-ylidene)ethylidene]cyclohex-1-en-1-yl}ethenyl)-2-phenyl-1λ4-chromen-1-ylium perchlorate

ChemBase ID: 136920
Molecular Formular: C40H30Cl2O6
Molecular Mass: 677.5686
Monoisotopic Mass: 676.14194404
SMILES and InChIs

SMILES:
c1ccc(cc1)c1cc(c2ccccc2[o+]1)/C=C/C1=C(/C(=C\C=C\2/C=C(Oc3c2cccc3)c2ccccc2)/CCC1)Cl.[O-][Cl](=O)(=O)=O
Canonical SMILES:
[O-][Cl](=O)(=O)=O.ClC1=C(CCC/C/1=C/C=C/1\C=C(Oc2c1cccc2)c1ccccc1)/C=C/c1cc([o+]c2c1cccc2)c1ccccc1
InChI:
InChI=1S/C40H30ClO2.ClHO4/c41-40-30(22-24-32-26-38(28-12-3-1-4-13-28)42-36-20-9-7-18-34(32)36)16-11-17-31(40)23-25-33-27-39(29-14-5-2-6-15-29)43-37-21-10-8-19-35(33)37;2-1(3,4)5/h1-10,12-15,18-27H,11,16-17H2;(H,2,3,4,5)/q+1;/p-1
InChIKey:
GQCNZASFMNRABQ-UHFFFAOYSA-M

Cite this record

CBID:136920 http://www.chembase.cn/molecule-136920.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-phenyl-4H-chromen-4-ylidene)ethylidene]cyclohex-1-en-1-yl}ethenyl)-2-phenyl-1λ4-chromen-1-ylium perchlorate
IUPAC Traditional name
4-(2-{2-chloro-3-[2-(2-phenylchromen-4-ylidene)ethylidene]cyclohex-1-en-1-yl}ethenyl)-2-phenyl-1λ4-chromen-1-ylium perchlorate
Synonyms
4-[2-[2-Chloro-3-[(2-phenyl-4H-1-benzopyran-4-ylidene)ethylidene]-1-cyclohexen-1-yl]ethenyl]-2-phenyl-1-benzopyrylium perchlorate
IR-27
高氯酸 4-[2-[2-氯-3-[(2-苯基-4H-1-苯并吡喃-4-亚基)亚乙基]-1-环己烯-1-基]乙烯基]-2-苯基-1-苯并吡喃鎓
CAS Number
83592-28-3
PubChem SID
162231187
24865356
PubChem CID
16212611

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
406104 external link Add to cart Please log in.
Data Source Data ID
PubChem 16212611 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 9.4719  LogD (pH = 7.4) 9.4719 
Log P 9.4719  Molar Refractivity 191.488 cm3
Polarizability 70.73596 Å3 Polar Surface Area 22.37 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Absorption Wavelength
λmax 988 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, 99% expand Show data source
Empirical Formula (Hill Notation)
C40H30Cl2O6 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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