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124750-51-2 molecular structure
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5-[5-(bromomethyl)-2-phenylphenyl]-1-(triphenylmethyl)-1H-1,2,3,4-tetrazole

ChemBase ID: 286775
Molecular Formular: C33H25BrN4
Molecular Mass: 557.4824
Monoisotopic Mass: 556.12625882
SMILES and InChIs

SMILES:
c1(ccccc1)C(n1c(nnn1)c1c(ccc(c1)CBr)c1ccccc1)(c1ccccc1)c1ccccc1
Canonical SMILES:
BrCc1ccc(c(c1)c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
InChI:
InChI=1S/C33H25BrN4/c34-24-25-21-22-30(26-13-5-1-6-14-26)31(23-25)32-35-36-37-38(32)33(27-15-7-2-8-16-27,28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-23H,24H2
InChIKey:
BIMWFHVLFZYVIE-UHFFFAOYSA-N

Cite this record

CBID:286775 http://www.chembase.cn/molecule-286775.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[5-(bromomethyl)-2-phenylphenyl]-1-(triphenylmethyl)-1H-1,2,3,4-tetrazole
IUPAC Traditional name
5-[5-(bromomethyl)-2-phenylphenyl]-1-(triphenylmethyl)-1,2,3,4-tetrazole
Synonyms
N-(Triphenylmethyl)-5-(4-bromomethylbiphenyl-2-yl)tetrazole
CAS Number
124750-51-2
MDL Number
MFCD00665221
PubChem SID
180672306
PubChem CID
18936121

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Bide Pharmatech
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Data Source Data ID
PubChem 18936121 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 8.9544  LogD (pH = 7.4) 8.9544 
Log P 8.9544  Molar Refractivity 181.673 cm3
Polarizability 61.543472 Å3 Polar Surface Area 43.6 Å2
Rotatable Bonds Lipinski's Rule of Five false 

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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