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226-92-6 molecular structure
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13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene

ChemBase ID: 156200
Molecular Formular: C21H13N
Molecular Mass: 279.33462
Monoisotopic Mass: 279.10479942
SMILES and InChIs

SMILES:
c1ccc2c(c1)ccc1c2cc2cc3ccccc3cc2n1
Canonical SMILES:
c1ccc2c(c1)cc1c(c2)nc2c(c1)c1ccccc1cc2
InChI:
InChI=1S/C21H13N/c1-2-7-16-13-21-17(11-15(16)6-1)12-19-18-8-4-3-5-14(18)9-10-20(19)22-21/h1-13H
InChIKey:
MRXMZJQYYWLOCW-UHFFFAOYSA-N

Cite this record

CBID:156200 http://www.chembase.cn/molecule-156200.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene
IUPAC Traditional name
13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene
Synonyms
Dibenz[a,i]acridine
二苯并[a,i]吖啶
CAS Number
226-92-6
MDL Number
MFCD00215936
Beilstein Number
209225
PubChem SID
162250338
PubChem CID
164567

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
BCR152 external link Add to cart Please log in.
Data Source Data ID
PubChem 164567 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.025241  LogD (pH = 7.4) 5.474605 
Log P 5.485181  Molar Refractivity 88.9579 cm3
Polarizability 40.159622 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
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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 - BCR152 external link
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REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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