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159152-14-4 molecular structure
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2-[1H-pyrrol-2-yl(2,4,6-trimethylphenyl)methyl]-1H-pyrrole

ChemBase ID: 290367
Molecular Formular: C18H20N2
Molecular Mass: 264.3648
Monoisotopic Mass: 264.16264865
SMILES and InChIs

SMILES:
Cc1cc(C)cc(C)c1C(c1ccc[nH]1)c1ccc[nH]1
Canonical SMILES:
Cc1cc(C)c(c(c1)C)C(c1ccc[nH]1)c1ccc[nH]1
InChI:
InChI=1S/C18H20N2/c1-12-10-13(2)17(14(3)11-12)18(15-6-4-8-19-15)16-7-5-9-20-16/h4-11,18-20H,1-3H3
InChIKey:
LMSFUWKGADQXES-UHFFFAOYSA-N

Cite this record

CBID:290367 http://www.chembase.cn/molecule-290367.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[1H-pyrrol-2-yl(2,4,6-trimethylphenyl)methyl]-1H-pyrrole
IUPAC Traditional name
2-[1H-pyrrol-2-yl(2,4,6-trimethylphenyl)methyl]-1H-pyrrole
Synonyms
2,2'-(Mesitylmethylene)bis(1H-pyrrole)
CAS Number
159152-14-4
PubChem SID
180675898
PubChem CID
11780391

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD229408 Please log in.
Data Source Data ID
PubChem 11780391 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.753458  H Acceptors
H Donor LogD (pH = 5.5) 4.833593 
LogD (pH = 7.4) 4.833593  Log P 4.833593 
Molar Refractivity 84.9672 cm3 Polarizability 32.03494 Å3
Polar Surface Area 31.58 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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