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477-75-8 molecular structure
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pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15(20),16,18-nonaene

ChemBase ID: 130030
Molecular Formular: C20H14
Molecular Mass: 254.32516
Monoisotopic Mass: 254.10955045
SMILES and InChIs

SMILES:
c12ccccc1C1c3c(cccc3)C2c2c1cccc2
Canonical SMILES:
c1ccc2c(c1)C1c3c(C2c2c1cccc2)cccc3
InChI:
InChI=1S/C20H14/c1-2-8-14-13(7-1)19-15-9-3-5-11-17(15)20(14)18-12-6-4-10-16(18)19/h1-12,19-20H
InChIKey:
NGDCLPXRKSWRPY-UHFFFAOYSA-N

Cite this record

CBID:130030 http://www.chembase.cn/molecule-130030.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15(20),16,18-nonaene
pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaene
IUPAC Traditional name
pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15(20),16,18-nonaene
triptycene
Synonyms
9,10-o-Benzeno-9,10-dihydroanthracene
Triptycene
Triptycene
三苯烯
三蝶烯
CAS Number
477-75-8
EC Number
207-519-3
MDL Number
MFCD00003813
PubChem SID
24847337
162224315
PubChem CID
92764
Wikipedia Title
Triptycene

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
117617 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.0519886  LogD (pH = 7.4) 5.0519886 
Log P 5.0519886  Molar Refractivity 82.7036 cm3
Polarizability 31.700878 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
252 - 256 °C expand Show data source
252-254 °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)
C20H14 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 117617 external link
Packaging
1, 10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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