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53067-74-6 molecular structure
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5-ethyl-4,4-diphenyl-3,4-dihydro-2H-pyrrole

ChemBase ID: 108678
Molecular Formular: C18H19N
Molecular Mass: 249.35016
Monoisotopic Mass: 249.15174961
SMILES and InChIs

SMILES:
CCC1=NCCC1(c1ccccc1)c1ccccc1
Canonical SMILES:
CCC1=NCCC1(c1ccccc1)c1ccccc1
InChI:
InChI=1S/C18H19N/c1-2-17-18(13-14-19-17,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12H,2,13-14H2,1H3
InChIKey:
ZSZDLICNXAEVQW-UHFFFAOYSA-N

Cite this record

CBID:108678 http://www.chembase.cn/molecule-108678.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-ethyl-4,4-diphenyl-3,4-dihydro-2H-pyrrole
IUPAC Traditional name
2-ethyl-3,3-diphenyl-4,5-dihydropyrrole
Synonyms
3,3-DIPHENYL-2-ETHYL-delta1-PYRROLINE
CAS Number
53067-74-6
PubChem SID
162094405
PubChem CID
104403

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05208293 external link Add to cart Please log in.
Data Source Data ID
PubChem 104403 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0680654  LogD (pH = 7.4) 4.4724 
Log P 4.6367645  Molar Refractivity 90.4307 cm3
Polarizability 31.0587 Å3 Polar Surface Area 12.36 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05208293 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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