Home > Compound List > Compound details
219143-92-7 molecular structure
click picture or here to close

(4R,9R)-14,16,22,24-tetra-tert-butyl-19-chloro-18,20-dioxa-3,10-diaza-19-chromatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,10,12,14,16,22,24-octaene

ChemBase ID: 149572
Molecular Formular: C36H52ClCrN2O2
Molecular Mass: 632.25938
Monoisotopic Mass: 631.31223909
SMILES and InChIs

SMILES:
CC(c1cc(c2c(c1)/C=N\[C@H]1[C@H](/N=C\c3c(c(cc(c3)C(C)(C)C)C(C)(C)C)O[Cr](O2)Cl)CCCC1)C(C)(C)C)(C)C
Canonical SMILES:
Cl[Cr]1Oc2c(/C=N\[C@H]3[C@H](/N=C\c4c(O1)c(cc(c4)C(C)(C)C)C(C)(C)C)CCCC3)cc(cc2C(C)(C)C)C(C)(C)C
InChI:
InChI=1S/C36H54N2O2.ClH.Cr/c1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;;/h17-22,29-30,39-40H,13-16H2,1-12H3;1H;/q;;+3/p-3/t29-,30-;;/m1../s1
InChIKey:
ZWANLSXDTHQDNO-SEILFYAJSA-K

Cite this record

CBID:149572 http://www.chembase.cn/molecule-149572.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4R,9R)-14,16,22,24-tetra-tert-butyl-19-chloro-18,20-dioxa-3,10-diaza-19-chromatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,10,12,14,16,22,24-octaene
IUPAC Traditional name
(4R,9R)-14,16,22,24-tetra-tert-butyl-19-chloro-18,20-dioxa-3,10-diaza-19-chromatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,10,12,14,16,22,24-octaene
Synonyms
(S,S)-N,N′-Bis(3,5-di-tert-butylsalicylidene)-1,2-cyclohexanediaminochromium(III) chloride
(R,R)-N,N′-Bis(3,5-di-tert-butylsalicylidene)-1,2-cyclohexanediaminochromium(III) chloride
(S,S)-N,N′-双(3,5-二-叔丁基亚水杨基)-1,2-环己二胺氯化铬(III)
(R,R)-N,N′-双(3,5-二-叔丁基亚水杨基)-1,2-环己二胺氯化铬(III)
CAS Number
219143-92-7
164931-83-3
MDL Number
MFCD02684555
PubChem SID
24877849
24877848

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Sigma Aldrich 531944 external link Add to cart 531952 external link Add to cart
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 10.982643  LogD (pH = 7.4) 11.400044 
Log P 11.4087  Molar Refractivity 175.6389 cm3
Polarizability 70.1891 Å3 Polar Surface Area 43.18 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>350 °C(lit.) expand Show data source
250-255 °C(lit.) expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) 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
20/21/22 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
H302-H312-H332 expand Show data source
GHS Precautionary statements
P280 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Empirical Formula (Hill Notation)
C36H52ClCrN2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 531944 external link
Packaging
1, 5 g in glass bottle
Legal Information
Sold under license from Shasun Chemicals and Drugs Limited.
Application
Catalyst used for:
• Asymmetric anti-Mannich reactions1
• Coupling reactions2
• Ring-opening and Diels-Alder reactions3
• Allylic C-H oxidation of terminal alkenes4
Sigma Aldrich - 531952 external link
Packaging
1 g in glass bottle
Legal Information
Sold under license from Shasun Chemicals and Drugs Limited.
Application
Catalyst for:
• Site-specific protein "click" labeling1
• Ring opening of epoxides2
• Asymmetric epoxidations3
• Asymmetric nitroaldol reaction4

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle