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944450-46-8 molecular structure
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(1S,2S)-1,2-diphenylethane-1,2-diamine; (4-{5-[bis(3,5-dimethylphenyl)phosphanyl]-2H-1,3-benzodioxol-4-yl}-2H-1,3-benzodioxol-5-yl)bis(3,5-dimethylphenyl)phosphane; dichlororuthenium

ChemBase ID: 141011
Molecular Formular: C60H60Cl2N2O4P2Ru
Molecular Mass: 1107.052922
Monoisotopic Mass: 1106.24488603
SMILES and InChIs

SMILES:
Cc1cc(cc(c1)P(c1ccc2c(c1c1c(ccc3c1OCO3)P(c1cc(cc(c1)C)C)c1cc(cc(c1)C)C)OCO2)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(c1c1c3OCOc3ccc1P(c1cc(C)cc(c1)C)c1cc(C)cc(c1)C)OCO2)c1cc(C)cc(c1)C.Cl[Ru]Cl
InChI:
InChI=1S/C46H44O4P2.C14H16N2.2ClH.Ru/c1-27-13-28(2)18-35(17-27)51(36-19-29(3)14-30(4)20-36)41-11-9-39-45(49-25-47-39)43(41)44-42(12-10-40-46(44)50-26-48-40)52(37-21-31(5)15-32(6)22-37)38-23-33(7)16-34(8)24-38;15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;;;/h9-24H,25-26H2,1-8H3;1-10,13-14H,15-16H2;2*1H;/q;;;;+2/p-2/t;13-,14-;;;/m.0.../s1
InChIKey:
FOEKPXQPRAIJRW-LISIALKWSA-L

Cite this record

CBID:141011 http://www.chembase.cn/molecule-141011.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2S)-1,2-diphenylethane-1,2-diamine; (4-{5-[bis(3,5-dimethylphenyl)phosphanyl]-2H-1,3-benzodioxol-4-yl}-2H-1,3-benzodioxol-5-yl)bis(3,5-dimethylphenyl)phosphane; dichlororuthenium
IUPAC Traditional name
(4-{5-[bis(3,5-dimethylphenyl)phosphanyl]-2H-1,3-benzodioxol-4-yl}-2H-1,3-benzodioxol-5-yl)bis(3,5-dimethylphenyl)phosphane; dichlororuthenium; diphenylethylenediamine
Synonyms
Dichloro[(S)-5,5′-bis[di(3,5-xylyl)phosphino]-4,4′-bi-1,3-benzodioxole][(1S,2S)-1,2-diphenylethylenediamine]ruthenium(II)
RuCl2[(S)-(DM-SEGPHOS®)][(S,S)-DPEN]
二氯[(S)-5,5′-双[二(3,5-二甲苯基)膦]-4,4′-二-1,3-苯并二噁茂][(1S,2S)-1,2-二苯基乙二胺]钌(II)
CAS Number
944450-46-8
MDL Number
MFCD09753032
PubChem SID
162235247
PubChem CID
71310551

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
693200 external link Add to cart Please log in.
Data Source Data ID
PubChem 71310551 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 12.9572  LogD (pH = 7.4) 12.9572 
Log P 12.9572  Molar Refractivity 214.1874 cm3
Polarizability 84.20119 Å3 Polar Surface Area 36.92 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)
C60H60Cl2N2O4P2Ru expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 693200 external link
Packaging
50, 100 mg in glass bottle
Legal Information
Sold in collaboration with Takasago for research purposes only. JP Registration No. 3148136 JP Appllication No. 19970359654
SEGPHOS is a registered trademark of Takasago Intl. Corp.
Application
Takasago Ligands and Complexes for Asymmetric Reactions

REFERENCES

REFERENCES

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PATENTS

PATENTS

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