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329736-05-2 molecular structure
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(1S,2S)-1,2-diphenylethane-1,2-diamine; dichlororuthenium; {1-[2-(diphenylphosphanyl)naphthalen-1-yl]naphthalen-2-yl}diphenylphosphane

ChemBase ID: 141182
Molecular Formular: C58H48Cl2N2P2Ru
Molecular Mass: 1006.938642
Monoisotopic Mass: 1006.17132717
SMILES and InChIs

SMILES:
c1ccc(cc1)[C@@H]([C@H](c1ccccc1)N)N.c1ccc(cc1)P(c1ccccc1)c1ccc2ccccc2c1c1c2ccccc2ccc1P(c1ccccc1)c1ccccc1.Cl[Ru]Cl
Canonical SMILES:
c1ccc(cc1)P(c1ccc2c(c1c1c(ccc3c1cccc3)P(c1ccccc1)c1ccccc1)cccc2)c1ccccc1.N[C@H]([C@H](c1ccccc1)N)c1ccccc1.Cl[Ru]Cl
InChI:
InChI=1S/C44H32P2.C14H16N2.2ClH.Ru/c1-5-19-35(20-6-1)45(36-21-7-2-8-22-36)41-31-29-33-17-13-15-27-39(33)43(41)44-40-28-16-14-18-34(40)30-32-42(44)46(37-23-9-3-10-24-37)38-25-11-4-12-26-38;15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;;;/h1-32H;1-10,13-14H,15-16H2;2*1H;/q;;;;+2/p-2/t;13-,14-;;;/m.0.../s1
InChIKey:
PZTVCDSGEXHVBL-LISIALKWSA-L

Cite this record

CBID:141182 http://www.chembase.cn/molecule-141182.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; dichlororuthenium; {1-[2-(diphenylphosphanyl)naphthalen-1-yl]naphthalen-2-yl}diphenylphosphane
IUPAC Traditional name
binap; dichlororuthenium; diphenylethylenediamine
Synonyms
Dichloro[(S)-(-)-2,2′-bis(diphenylphosphino)-1,1′-binaphthyl][(1S,2S)-(-)-1,2-diphenylethylenediamine] ruthenium(II)
Dichloro[(R)-(+)-2,2′-bis(diphenylphosphino)1,1′-binaphthyl][(1S,2S)-(-)-1,2-diphenylethylenediamine]ruthenium(II)
二氯[(S)-(-)-2,2′-双(二苯基膦)-1,1′-联萘基][(1S,2S)-(-)-1,2-二苯基乙二胺]钌(II)
二氯[(R)-(+)-2,2′-双(二苯基膦)1,1′-联萘基][(1S,2S)-(-)-1,2-二苯基乙二胺]钌(II)
CAS Number
329736-05-2
212210-87-2
MDL Number
MFCD02684566
PubChem SID
162235417
PubChem CID
11528140

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11528140 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 11.8554  LogD (pH = 7.4) 11.8554 
Log P 11.8554  Molar Refractivity 195.2244 cm3
Polarizability 80.66715 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>300 °C expand Show data source
255 °C (dec.) 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
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C58H48Cl2N2P2Ru expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 701823 external link
General description
This product is a DMF/diethyl ether solvate
Packaging
100 mg in glass bottle
Sigma Aldrich - 701793 external link
General description
This product is a DMF/Diethyl ether solvate
Packaging
100 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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