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329735-86-6 molecular structure
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(2R)-1,1-bis(4-methoxyphenyl)-3-methylbutane-1,2-diamine; dichlororuthenium; {1-[2-(diphenylphosphanyl)naphthalen-1-yl]naphthalen-2-yl}diphenylphosphane

ChemBase ID: 141183
Molecular Formular: C63H58Cl2N2O2P2Ru
Molecular Mass: 1109.070342
Monoisotopic Mass: 1108.23940673
SMILES and InChIs

SMILES:
CC(C)[C@H](C(c1ccc(cc1)OC)(c1ccc(cc1)OC)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.COc1ccc(cc1)C([C@@H](C(C)C)N)(c1ccc(cc1)OC)N.Cl[Ru]Cl
InChI:
InChI=1S/C44H32P2.C19H26N2O2.2ClH.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;1-13(2)18(20)19(21,14-5-9-16(22-3)10-6-14)15-7-11-17(23-4)12-8-15;;;/h1-32H;5-13,18H,20-21H2,1-4H3;2*1H;/q;;;;+2/p-2/t;18-;;;/m.1.../s1
InChIKey:
ZVVRWLPQKLDJRW-OEGAAENXSA-L

Cite this record

CBID:141183 http://www.chembase.cn/molecule-141183.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-1,1-bis(4-methoxyphenyl)-3-methylbutane-1,2-diamine; dichlororuthenium; {1-[2-(diphenylphosphanyl)naphthalen-1-yl]naphthalen-2-yl}diphenylphosphane
IUPAC Traditional name
(2R)-1,1-bis(4-methoxyphenyl)-3-methylbutane-1,2-diamine; binap; dichlororuthenium
Synonyms
Dichloro[(R)-(+)-2,2′-bis(diphenylphosphino)-1,1′-binaphthyl][(2R)-(-)-1,1-bis(4-methoxyphenyl)-3-methyl-1,2-butanediamine]ruthenium(II)
二氯[(R)-(+)-2,2′-双(二苯基膦)-1,1′-联萘基][(2R)-(-)-1,1-双(4-甲氧苯基)-3-甲基-1,2-丁二胺]钌(II)
CAS Number
329735-86-6
MDL Number
MFCD02684563
PubChem SID
162235418
PubChem CID
15482191

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
701815 external link Add to cart Please log in.
Data Source Data ID
PubChem 15482191 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 12  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
180 °C expand Show data source
Optical Rotation
[α]20/D +593°, c = 0.5 in methylene chloride expand Show data source
MSDS Link
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)
C63H58Cl2N2O2P2Ru expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 701815 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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