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258278-28-3 molecular structure
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1,3-bis[2,6-bis(propan-2-yl)phenyl]imidazolidin-2-ylidene

ChemBase ID: 143087
Molecular Formular: C27H38N2
Molecular Mass: 390.60402
Monoisotopic Mass: 390.30349923
SMILES and InChIs

SMILES:
CC(C)c1cccc(c1N1CCN([C]1)c1c(cccc1C(C)C)C(C)C)C(C)C
Canonical SMILES:
CC(c1cccc(c1N1CCN([C]1)c1c(cccc1C(C)C)C(C)C)C(C)C)C
InChI:
InChI=1S/C27H38N2/c1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8/h9-14,18-21H,15-16H2,1-8H3
InChIKey:
XZDYFCGKKKSOEY-UHFFFAOYSA-N

Cite this record

CBID:143087 http://www.chembase.cn/molecule-143087.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-bis[2,6-bis(propan-2-yl)phenyl]imidazolidin-2-ylidene
IUPAC Traditional name
1,3-bis(2,6-diisopropylphenyl)imidazolidin-2-ylidene
Synonyms
SIPr
1,3-Bis(2,6-di-i-propylphenyl)imidazolidin-2-ylidene
1,3-双(2,6-二异丙基苯基)咪唑啉-2-亚基
CAS Number
258278-28-3
MDL Number
MFCD10567379
PubChem SID
162237310
PubChem CID
10883669

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
716458 external link Add to cart Please log in.
Data Source Data ID
PubChem 10883669 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 8.892834  LogD (pH = 7.4) 8.961897 
Log P 8.9628525  Molar Refractivity 127.8726 cm3
Polarizability 48.311317 Å3 Polar Surface Area 6.48 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
170-175 °C expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Storage Temperature
-20°C expand Show data source
Empirical Formula (Hill Notation)
C27H38N2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 716458 external link
Packaging
250 mg in glass bottle
Application
Catalyst for:
• Transformation of organometallic iron complexes1
• Selective production of 5-hydroxymethylfurfural from glucose and fructose2
• Annulation of heterocycles via redox processing3
• Pyridines4
• Cyclotrimerization of isocyanates5
• Ring-opening alkylation6

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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