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220114-38-5 molecular structure
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(1-{2-[bis(3,5-dimethylphenyl)phosphanyl]naphthalen-1-yl}naphthalen-2-yl)bis(3,5-dimethylphenyl)phosphane; (1R,2R)-1,2-diphenylethane-1,2-diamine; dichlororuthenium

ChemBase ID: 140862
Molecular Formular: C66H64Cl2N2P2Ru
Molecular Mass: 1119.151282
Monoisotopic Mass: 1118.29652768
SMILES and InChIs

SMILES:
Cc1cc(cc(c1)P(c1ccc2ccccc2c1c1c2ccccc2ccc1P(c1cc(cc(c1)C)C)c1cc(cc(c1)C)C)c1cc(cc(c1)C)C)C.c1ccc(cc1)[C@H]([C@@H](c1ccccc1)N)N.Cl[Ru]Cl
Canonical SMILES:
N[C@@H]([C@@H](c1ccccc1)N)c1ccccc1.Cc1cc(C)cc(c1)P(c1ccc2c(c1c1c(ccc3c1cccc3)P(c1cc(C)cc(c1)C)c1cc(C)cc(c1)C)cccc2)c1cc(C)cc(c1)C.Cl[Ru]Cl
InChI:
InChI=1S/C52H48P2.C14H16N2.2ClH.Ru/c1-33-21-34(2)26-43(25-33)53(44-27-35(3)22-36(4)28-44)49-19-17-41-13-9-11-15-47(41)51(49)52-48-16-12-10-14-42(48)18-20-50(52)54(45-29-37(5)23-38(6)30-45)46-31-39(7)24-40(8)32-46;15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;;;/h9-32H,1-8H3;1-10,13-14H,15-16H2;2*1H;/q;;;;+2/p-2/t;13-,14-;;;/m.1.../s1
InChIKey:
HYMSONXJNGZZBM-ODQAEMFESA-L

Cite this record

CBID:140862 http://www.chembase.cn/molecule-140862.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1-{2-[bis(3,5-dimethylphenyl)phosphanyl]naphthalen-1-yl}naphthalen-2-yl)bis(3,5-dimethylphenyl)phosphane; (1R,2R)-1,2-diphenylethane-1,2-diamine; dichlororuthenium
IUPAC Traditional name
(1-{2-[bis(3,5-dimethylphenyl)phosphanyl]naphthalen-1-yl}naphthalen-2-yl)bis(3,5-dimethylphenyl)phosphane; (1R,2R)-1,2-diphenylethane-1,2-diamine; dichlororuthenium
Synonyms
Dichloro[(R)-2,2′-bis[di(3,5-xylyl)phosphino]-1,1′-binaphthyl][(1R,2R)-1,2-diphenylethylenediamine]ruthenium(II)
RuCl2[(R)-DM-BINAP][(R,R)-DPEN]
二氯[(R)-(+)-2,2′-二[二(3,5-二甲苯基)膦基]-1,1′-联萘基][(1R,2R)-(+)-1,2-二苯基乙烯二胺]钌(II)
CAS Number
220114-38-5
MDL Number
MFCD09753028
PubChem SID
162235100
PubChem CID
16220282

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
692301 external link Add to cart Please log in.
Data Source Data ID
PubChem 16220282 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 15.593  LogD (pH = 7.4) 15.593 
Log P 15.593  Molar Refractivity 235.554 cm3
Polarizability 94.75567 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Empirical Formula (Hill Notation)
C66H64Cl2N2P2Ru expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 692301 external link
Packaging
50, 100 mg in glass bottle
Legal Information
Sold in collaboration with Takasago for research purposes only. JP Registration No. 2041996, 2731377, 2935453 JP Application No. 19970359654
Application
Takasago Ligands and Complexes for Asymmetric Reactions

REFERENCES

REFERENCES

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PATENTS

PATENTS

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