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884330-14-7 molecular structure
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2-(4-{[6-(1-{[4-(2-carboxyphenyl)phenyl]methyl}-1H-1,3-benzodiazol-2-yl)-4-methyl-2-propyl-1H-1,3-benzodiazol-1-yl]methyl}phenyl)benzoic acid

ChemBase ID: 178124
Molecular Formular: C46H38N4O4
Molecular Mass: 710.81832
Monoisotopic Mass: 710.28930572
SMILES and InChIs

SMILES:
c1(cc2c(c(c1)C)nc(n2Cc1ccc(cc1)c1ccccc1C(=O)O)CCC)c1n(c2ccccc2n1)Cc1ccc(cc1)c1ccccc1C(=O)O
Canonical SMILES:
CCCc1nc2c(n1Cc1ccc(cc1)c1ccccc1C(=O)O)cc(cc2C)c1nc2c(n1Cc1ccc(cc1)c1ccccc1C(=O)O)cccc2
InChI:
InChI=1S/C46H38N4O4/c1-3-10-42-48-43-29(2)25-34(26-41(43)49(42)27-30-17-21-32(22-18-30)35-11-4-6-13-37(35)45(51)52)44-47-39-15-8-9-16-40(39)50(44)28-31-19-23-33(24-20-31)36-12-5-7-14-38(36)46(53)54/h4-9,11-26H,3,10,27-28H2,1-2H3,(H,51,52)(H,53,54)
InChIKey:
CEZAWGSRRZSCPG-UHFFFAOYSA-N

Cite this record

CBID:178124 http://www.chembase.cn/molecule-178124.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-{[6-(1-{[4-(2-carboxyphenyl)phenyl]methyl}-1H-1,3-benzodiazol-2-yl)-4-methyl-2-propyl-1H-1,3-benzodiazol-1-yl]methyl}phenyl)benzoic acid
IUPAC Traditional name
2-(4-{[6-(1-{[4-(2-carboxyphenyl)phenyl]methyl}-1,3-benzodiazol-2-yl)-4-methyl-2-propyl-1,3-benzodiazol-1-yl]methyl}phenyl)benzoic acid
Synonyms
Telmisartan Dimer Impurity
4',4'''-[(4'-Methyl-2'-propyl[2,6'-bi-1H-benzimidazole]-1,1'-diyl)bis(methylene)]bis[1,1'-biphenyl]-2-carboxylic Acid
CAS Number
884330-14-7
PubChem SID
164234034
PubChem CID
59027207

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T017025 external link Add to cart
PubChem 59027207 external link
Data Source Data ID Price
TRC
T017025 external link Add to cart Please log in.
Data Source Data ID
PubChem 59027207 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3602731  H Acceptors
H Donor LogD (pH = 5.5) 7.6123977 
LogD (pH = 7.4) 4.86267  Log P 8.340982 
Molar Refractivity 221.4938 cm3 Polarizability 85.90751 Å3
Polar Surface Area 110.24 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

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

DETAILS

TRC TRC
Toronto Research Chemicals - T017025 external link
An impurity of Telmisartan (T017000).

REFERENCES

REFERENCES

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PATENTS

PATENTS

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