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278176-07-1 molecular structure
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9,9-didodecyl-2,7-diiodo-9H-fluorene

ChemBase ID: 144625
Molecular Formular: C37H56I2
Molecular Mass: 754.64948
Monoisotopic Mass: 754.24714779
SMILES and InChIs

SMILES:
CCCCCCCCCCCCC1(c2cc(ccc2c2c1cc(cc2)I)I)CCCCCCCCCCCC
Canonical SMILES:
CCCCCCCCCCCCC1(CCCCCCCCCCCC)c2cc(I)ccc2c2c1cc(I)cc2
InChI:
InChI=1S/C37H56I2/c1-3-5-7-9-11-13-15-17-19-21-27-37(28-22-20-18-16-14-12-10-8-6-4-2)35-29-31(38)23-25-33(35)34-26-24-32(39)30-36(34)37/h23-26,29-30H,3-22,27-28H2,1-2H3
InChIKey:
JSGWQGOESBTDEU-UHFFFAOYSA-N

Cite this record

CBID:144625 http://www.chembase.cn/molecule-144625.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
9,9-didodecyl-2,7-diiodo-9H-fluorene
IUPAC Traditional name
9,9-didodecyl-2,7-diiodofluorene
Synonyms
2,7-Diiodo-9,9-Diiododecane-9H-fluorene
2,7-Diiodo-9,9-di(iododecyl)-9H-fluorene
2,7-二碘-9,9-二(十二烷基)-9H-芴
CAS Number
278176-07-1
MDL Number
MFCD03427150
PubChem SID
24879442
162238837
PubChem CID
4075331

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
554928 external link Add to cart Please log in.
Data Source Data ID
PubChem 4075331 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 15.964485  LogD (pH = 7.4) 15.964485 
Log P 15.964485  Molar Refractivity 202.3385 cm3
Polarizability 76.308235 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds 22  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
35-39 °C(lit.) 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
97% expand Show data source
Linear Formula
C((CH2)11CH3)2(C6H3I)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 554928 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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