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220514-06-7 molecular structure
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6-(tributylstannyl)isoquinoline

ChemBase ID: 65177
Molecular Formular: C21H33NSn
Molecular Mass: 418.19442
Monoisotopic Mass: 419.16349406
SMILES and InChIs

SMILES:
c1ncc2c(c1)cc(cc2)[Sn](CCCC)(CCCC)CCCC
Canonical SMILES:
CCCC[Sn](c1ccc2c(c1)ccnc2)(CCCC)CCCC
InChI:
InChI=1S/C9H6N.3C4H9.Sn/c1-2-4-9-7-10-6-5-8(9)3-1;3*1-3-4-2;/h2-7H;3*1,3-4H2,2H3;
InChIKey:
FYLJBVOUFKVZJW-UHFFFAOYSA-N

Cite this record

CBID:65177 http://www.chembase.cn/molecule-65177.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(tributylstannyl)isoquinoline
IUPAC Traditional name
6-(tributylstannyl)isoquinoline
Synonyms
6-(Tributylstannyl)isoquinoline
CAS Number
220514-06-7
MDL Number
MFCD17015014
PubChem SID
162030916
PubChem CID
46840016

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 46840016 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.613513  LogD (pH = 7.4) 4.8176565 
Log P 4.8212  Molar Refractivity 98.1833 cm3
Polarizability 44.302242 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds 10  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
94% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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