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220998-37-8 molecular structure
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4-(diphenylphosphoroso)-3-[4-(diphenylphosphoroso)-2,6-dimethoxypyridin-3-yl]-2,6-dimethoxypyridine

ChemBase ID: 296641
Molecular Formular: C38H34N2O6P2
Molecular Mass: 676.633882
Monoisotopic Mass: 676.18921008
SMILES and InChIs

SMILES:
COc1cc(c(c(n1)OC)c1c(cc(nc1OC)OC)P(=O)(c1ccccc1)c1ccccc1)P(=O)(c1ccccc1)c1ccccc1
Canonical SMILES:
COc1nc(OC)cc(c1c1c(OC)nc(cc1P(=O)(c1ccccc1)c1ccccc1)OC)P(=O)(c1ccccc1)c1ccccc1
InChI:
InChI=1S/C38H34N2O6P2/c1-43-33-25-31(47(41,27-17-9-5-10-18-27)28-19-11-6-12-20-28)35(37(39-33)45-3)36-32(26-34(44-2)40-38(36)46-4)48(42,29-21-13-7-14-22-29)30-23-15-8-16-24-30/h5-26H,1-4H3
InChIKey:
OJCPYWGQWOWGIZ-UHFFFAOYSA-N

Cite this record

CBID:296641 http://www.chembase.cn/molecule-296641.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(diphenylphosphoroso)-3-[4-(diphenylphosphoroso)-2,6-dimethoxypyridin-3-yl]-2,6-dimethoxypyridine
IUPAC Traditional name
4-(diphenylphosphoroso)-3-[4-(diphenylphosphoroso)-2,6-dimethoxypyridin-3-yl]-2,6-dimethoxypyridine
Synonyms
4,4'-Bis(diphenylphosphinoyl)-2,2',6,6'-tetramethoxy-3,3'-bipyridine
4,4'-双(二苯基磷酰基)-2,2',6,6'-四甲氧基-3,3'-二吡啶
CAS Number
220998-37-8
MDL Number
MFCD12546201
PubChem SID
180682172
PubChem CID
11017847

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Alfa Aesar
H31441 external link Add to cart Please log in.
Data Source Data ID
PubChem 11017847 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 8.308  LogD (pH = 7.4) 8.308 
Log P 8.308  Molar Refractivity 188.0028 cm3
Polarizability 74.75539 Å3 Polar Surface Area 96.84 Å2
Rotatable Bonds 10  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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