Home > Compound List > Compound details
167482-98-6 molecular structure
click picture or here to close

2-[(4-tert-butylphenyl)(1H-pyrrol-2-yl)methyl]-1H-pyrrole

ChemBase ID: 297738
Molecular Formular: C19H22N2
Molecular Mass: 278.39138
Monoisotopic Mass: 278.17829871
SMILES and InChIs

SMILES:
CC(C)(C)c1ccc(cc1)C(c1ccc[nH]1)c1ccc[nH]1
Canonical SMILES:
CC(c1ccc(cc1)C(c1ccc[nH]1)c1ccc[nH]1)(C)C
InChI:
InChI=1S/C19H22N2/c1-19(2,3)15-10-8-14(9-11-15)18(16-6-4-12-20-16)17-7-5-13-21-17/h4-13,18,20-21H,1-3H3
InChIKey:
SLPZWMKFAWAFSE-UHFFFAOYSA-N

Cite this record

CBID:297738 http://www.chembase.cn/molecule-297738.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(4-tert-butylphenyl)(1H-pyrrol-2-yl)methyl]-1H-pyrrole
IUPAC Traditional name
2-[(4-tert-butylphenyl)(1H-pyrrol-2-yl)methyl]-1H-pyrrole
Synonyms
2,2'-(4-tert-Butylphenyl)methylenebispyrrole
5-(4-tert-Butylphenyl)dipyrromethane
alpha-(4-tert-Butylphenyl)di(2-pyrrolyl)methane
alpha-(4-叔-丁基苯基)二(2-吡咯基)甲烷
CAS Number
167482-98-6
MDL Number
MFCD03454220
PubChem SID
180683269
PubChem CID
4245355

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Alfa Aesar
H51066 external link Add to cart Please log in.
Data Source Data ID
PubChem 4245355 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.75742  H Acceptors
H Donor LogD (pH = 5.5) 4.838385 
LogD (pH = 7.4) 4.838385  Log P 4.838385 
Molar Refractivity 88.5095 cm3 Polarizability 34.04093 Å3
Polar Surface Area 31.58 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
158-162°C expand Show data source
Storage Warning
Air Sensitive expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle