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215-62-3 molecular structure
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15-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene

ChemBase ID: 156234
Molecular Formular: C21H13N
Molecular Mass: 279.33462
Monoisotopic Mass: 279.10479942
SMILES and InChIs

SMILES:
c1ccc2c(c1)cc1c3ccccc3c3ccccc3c1n2
Canonical SMILES:
c1ccc2c(c1)nc1c(c2)c2ccccc2c2c1cccc2
InChI:
InChI=1S/C21H13N/c1-6-12-20-14(7-1)13-19-17-10-3-2-8-15(17)16-9-4-5-11-18(16)21(19)22-20/h1-13H
InChIKey:
GUZBPGZOTDAWBO-UHFFFAOYSA-N

Cite this record

CBID:156234 http://www.chembase.cn/molecule-156234.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
15-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene
IUPAC Traditional name
dibenz(A,C)acridine
Synonyms
Dibenz[a,c]acridine
二苯并[a,c]吖啶
CAS Number
215-62-3
MDL Number
MFCD00215934
Beilstein Number
18500
PubChem SID
162250372
24892194
PubChem CID
9165

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 9165 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.3118215  LogD (pH = 7.4) 5.4824805 
Log P 5.485181  Molar Refractivity 88.9579 cm3
Polarizability 40.168545 Å3 Polar Surface Area 12.89 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)
C21H13N expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - BCR155 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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