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278176-11-7 molecular structure
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9,9-dioctyl-2,7-bis(prop-1-yn-1-yl)-9H-fluorene

ChemBase ID: 145197
Molecular Formular: C35H46
Molecular Mass: 466.73974
Monoisotopic Mass: 466.35995147
SMILES and InChIs

SMILES:
CCCCCCCCC1(c2cc(ccc2c2c1cc(cc2)C#CC)C#CC)CCCCCCCC
Canonical SMILES:
CCCCCCCCC1(CCCCCCCC)c2cc(ccc2c2c1cc(cc2)C#CC)C#CC
InChI:
InChI=1S/C35H46/c1-5-9-11-13-15-17-25-35(26-18-16-14-12-10-6-2)33-27-29(19-7-3)21-23-31(33)32-24-22-30(20-8-4)28-34(32)35/h21-24,27-28H,5-6,9-18,25-26H2,1-4H3
InChIKey:
XDJSPFSPRYJTMV-UHFFFAOYSA-N

Cite this record

CBID:145197 http://www.chembase.cn/molecule-145197.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
9,9-dioctyl-2,7-bis(prop-1-yn-1-yl)-9H-fluorene
IUPAC Traditional name
9,9-dioctyl-2,7-bis(prop-1-yn-1-yl)fluorene
Synonyms
9,9-Dioctyl-2,7-di-1-propynyl-9H-fluorene
9,9-二辛基-2,7-二-1-丙炔基-9H-芴
CAS Number
278176-11-7
MDL Number
MFCD03427078
PubChem SID
24878910
162239407
PubChem CID
3451125

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
546623 external link Add to cart Please log in.
Data Source Data ID
PubChem 3451125 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 12.524578  LogD (pH = 7.4) 12.524578 
Log P 12.524578  Molar Refractivity 160.1517 cm3
Polarizability 60.873455 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds 16  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
60-64 °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
98% expand Show data source
Empirical Formula (Hill Notation)
C35H46 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 546623 external link
Application
Precursor for conducting polymer.
Packaging
500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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