Home > Compound List > Compound details
29914-81-6 molecular structure
click picture or here to close

2-[3-(1H-1,3-benzodiazol-2-yl)phenyl]-1H-1,3-benzodiazole

ChemBase ID: 53162
Molecular Formular: C20H14N4
Molecular Mass: 310.35196
Monoisotopic Mass: 310.12184647
SMILES and InChIs

SMILES:
c1c(cc(cc1)c1nc2c([nH]1)cccc2)c1[nH]c2c(n1)cccc2
Canonical SMILES:
c1cc(cc(c1)c1nc2c([nH]1)cccc2)c1nc2c([nH]1)cccc2
InChI:
InChI=1S/C20H14N4/c1-2-9-16-15(8-1)21-19(22-16)13-6-5-7-14(12-13)20-23-17-10-3-4-11-18(17)24-20/h1-12H,(H,21,22)(H,23,24)
InChIKey:
DNYDWFIQGPJANT-UHFFFAOYSA-N

Cite this record

CBID:53162 http://www.chembase.cn/molecule-53162.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[3-(1H-1,3-benzodiazol-2-yl)phenyl]-1H-1,3-benzodiazole
IUPAC Traditional name
2-[3-(1H-1,3-benzodiazol-2-yl)phenyl]-1H-1,3-benzodiazole
Synonyms
1,3-Di(1H-benzo[d]imidazol-2-yl)benzene
CAS Number
29914-81-6
MDL Number
MFCD00623252
PubChem SID
162057925
PubChem CID
280940

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
057928 external link Add to cart Please log in.
Data Source Data ID
PubChem 280940 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.169657  H Acceptors
H Donor LogD (pH = 5.5) 4.3057275 
LogD (pH = 7.4) 4.590844  Log P 4.5953026 
Molar Refractivity 114.0822 cm3 Polarizability 39.75277 Å3
Polar Surface Area 57.36 Å2 Rotatable Bonds
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
98% 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