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214-17-5 molecular structure
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pentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

ChemBase ID: 156588
Molecular Formular: C22H14
Molecular Mass: 278.34656
Monoisotopic Mass: 278.10955045
SMILES and InChIs

SMILES:
c1ccc2c(c1)ccc1c2ccc2c1cc1ccccc1c2
Canonical SMILES:
c1ccc2c(c1)cc1c(c2)c2ccc3c(c2cc1)cccc3
InChI:
InChI=1S/C22H14/c1-2-7-17-14-22-18(13-16(17)6-1)10-12-20-19-8-4-3-5-15(19)9-11-21(20)22/h1-14H
InChIKey:
YYGRIGYJXSQDQB-UHFFFAOYSA-N

Cite this record

CBID:156588 http://www.chembase.cn/molecule-156588.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
IUPAC Traditional name
benzo[B]chrysene
Synonyms
Benzo[b]chrysene
苯并[b]屈
CAS Number
214-17-5
MDL Number
MFCD00040157
Beilstein Number
2051199
PubChem SID
24891955
162250725
PubChem CID
9163

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Sigma Aldrich
BCR046 external link Add to cart Please log in.
Data Source Data ID
PubChem 9163 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.931153  LogD (pH = 7.4) 5.931153 
Log P 5.931153  Molar Refractivity 91.8588 cm3
Polarizability 41.183258 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
Storage Temperature
2-8°C expand Show data source
Grade
BCR® certified Reference Material expand Show data source
Empirical Formula (Hill Notation)
C22H14 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - BCR046 external link
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BCR is a registered trademark of European Commission

REFERENCES

REFERENCES

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PATENTS

PATENTS

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