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35171-26-7 molecular structure
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3-[2-(diphenyl-1,2,4-triazin-3-yl)pyridin-4-yl]-5,6-diphenyl-1,2,4-triazine

ChemBase ID: 137621
Molecular Formular: C35H23N7
Molecular Mass: 541.60402
Monoisotopic Mass: 541.20149377
SMILES and InChIs

SMILES:
c1ccc(cc1)c1c(nnc(n1)c1ccnc(c1)c1nc(c(nn1)c1ccccc1)c1ccccc1)c1ccccc1
Canonical SMILES:
c1ccc(cc1)c1nnc(nc1c1ccccc1)c1ccnc(c1)c1nnc(c(n1)c1ccccc1)c1ccccc1
InChI:
InChI=1S/C35H23N7/c1-5-13-24(14-6-1)30-32(26-17-9-3-10-18-26)39-41-34(37-30)28-21-22-36-29(23-28)35-38-31(25-15-7-2-8-16-25)33(40-42-35)27-19-11-4-12-20-27/h1-23H
InChIKey:
VPFRKCLANRPJBN-UHFFFAOYSA-N

Cite this record

CBID:137621 http://www.chembase.cn/molecule-137621.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[2-(diphenyl-1,2,4-triazin-3-yl)pyridin-4-yl]-5,6-diphenyl-1,2,4-triazine
IUPAC Traditional name
3-[2-(diphenyl-1,2,4-triazin-3-yl)pyridin-4-yl]-5,6-diphenyl-1,2,4-triazine
Synonyms
2,4-BDTP
3,3′-(2,4-Pyridinediyl)bis(5,6-diphenyl-1,2,4-triazine)
2,4-Bis(5,6-diphenyl-1,2,4-triazin-3-yl)pyridine
2,4-双(5,6-二苯基-1,2,4-三嗪-3-基)吡啶
3,3′-(2,4-吡啶二基)双(5,6-二苯基-1,2,4-三嗪)
CAS Number
35171-26-7
EC Number
252-417-4
MDL Number
MFCD00012401
Beilstein Number
1194034
PubChem SID
24848893
162231883
PubChem CID
118779

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 118779 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 7.8862467  LogD (pH = 7.4) 7.886248 
Log P 7.886248  Molar Refractivity 186.4633 cm3
Polarizability 68.91842 Å3 Polar Surface Area 90.23 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
293-295 °C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥98.0% (CHN) expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C35H23N7 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 14824 external link
Other Notes
Most sensitive ferroin-type colorimetric reagent for the extraction-spectrophotometric determination of Fe(II) and Cu(I).1
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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