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264281-45-0 molecular structure
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2,8-dibromo-6,6,12,12-tetraoctyl-6H,12H-indeno[1,2-b]fluorene

ChemBase ID: 142932
Molecular Formular: C52H76Br2
Molecular Mass: 860.96784
Monoisotopic Mass: 858.43137643
SMILES and InChIs

SMILES:
CCCCCCCCC1(c2cc(ccc2c2c1cc1c(c2)C(c2c1ccc(c2)Br)(CCCCCCCC)CCCCCCCC)Br)CCCCCCCC
Canonical SMILES:
CCCCCCCCC1(CCCCCCCC)c2cc3c4ccc(cc4C(c3cc2c2c1cc(Br)cc2)(CCCCCCCC)CCCCCCCC)Br
InChI:
InChI=1S/C52H76Br2/c1-5-9-13-17-21-25-33-51(34-26-22-18-14-10-6-2)47-37-41(53)29-31-43(47)45-40-50-46(39-49(45)51)44-32-30-42(54)38-48(44)52(50,35-27-23-19-15-11-7-3)36-28-24-20-16-12-8-4/h29-32,37-40H,5-28,33-36H2,1-4H3
InChIKey:
HDXRVXNYEDMCJJ-UHFFFAOYSA-N

Cite this record

CBID:142932 http://www.chembase.cn/molecule-142932.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,8-dibromo-6,6,12,12-tetraoctyl-6H,12H-indeno[1,2-b]fluorene
IUPAC Traditional name
2,8-dibromo-6,6,12,12-tetraoctylindeno[1,2-b]fluorene
Synonyms
2,8-Dibromo-6,12-dihydro-6,6,12,12-tetraoctyl-indeno[1,2-b]fluorene
2,8-二溴-6,12-二氢-6,6,12,12-四辛基-茚并[1,2-b]芴
CAS Number
264281-45-0
MDL Number
MFCD16621401
PubChem SID
162237158
PubChem CID
58668874

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
708267 external link Add to cart Please log in.
Data Source Data ID
PubChem 58668874 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 20.664352  LogD (pH = 7.4) 20.664352 
Log P 20.664352  Molar Refractivity 266.7986 cm3
Polarizability 98.52934 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds 28  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
powder expand Show data source
Melting Point
84-88 °C expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C52H76Br2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 708267 external link
Packaging
500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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