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848311-04-6 molecular structure
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3-(2-{3,5-bis[2-(9-ethyl-9H-carbazol-3-yl)ethenyl]phenyl}ethenyl)-9-ethyl-9H-carbazole

ChemBase ID: 140895
Molecular Formular: C54H45N3
Molecular Mass: 735.9552
Monoisotopic Mass: 735.36134846
SMILES and InChIs

SMILES:
CCn1c2c(c3c1cccc3)cc(cc2)/C=C/c1cc(cc(c1)/C=C/c1cc2c(n(c3c2cccc3)CC)cc1)/C=C/c1cc2c(n(c3c2cccc3)CC)cc1
Canonical SMILES:
CCn1c2ccc(cc2c2c1cccc2)/C=C/c1cc(/C=C/c2ccc3c(c2)c2ccccc2n3CC)cc(c1)/C=C/c1ccc2c(c1)c1ccccc1n2CC
InChI:
InChI=1S/C54H45N3/c1-4-55-49-16-10-7-13-43(49)46-34-37(25-28-52(46)55)19-22-40-31-41(23-20-38-26-29-53-47(35-38)44-14-8-11-17-50(44)56(53)5-2)33-42(32-40)24-21-39-27-30-54-48(36-39)45-15-9-12-18-51(45)57(54)6-3/h7-36H,4-6H2,1-3H3
InChIKey:
JWTJCIYHZFCEPU-UHFFFAOYSA-N

Cite this record

CBID:140895 http://www.chembase.cn/molecule-140895.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2-{3,5-bis[2-(9-ethyl-9H-carbazol-3-yl)ethenyl]phenyl}ethenyl)-9-ethyl-9H-carbazole
IUPAC Traditional name
3-(2-{3,5-bis[2-(9-ethylcarbazol-3-yl)ethenyl]phenyl}ethenyl)-9-ethylcarbazole
Synonyms
TECEB
1,3,5-Tris(2-(9-ethylcabazol-3-yl)ethylene)benzene
1,3,5-Tris(2-(9-ethylcabazyl-3)ethylene)benzene
1,3,5-三(2-(9-乙基咔唑-3-基)乙烯)苯
1,3,5-三(2-(9-乙基咔唑基-3)乙烯)苯
CAS Number
848311-04-6
MDL Number
MFCD08276818
PubChem SID
24884542
162235133
PubChem CID
16218121

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
661732 external link Add to cart Please log in.
Data Source Data ID
PubChem 16218121 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 14.087141  LogD (pH = 7.4) 14.087141 
Log P 14.087141  Molar Refractivity 243.6009 cm3
Polarizability 99.78576 Å3 Polar Surface Area 14.79 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Fluorescence
λex 337 nm; λem 416 nm in chloroform expand Show data source
Orbital energy
HOMO 5.2 eV expand Show data source
LUMO 2.8 eV 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
Storage Temperature
2-8°C expand Show data source
Empirical Formula (Hill Notation)
C54H45N3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 661732 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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