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944451-12-1 molecular structure
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bicyclo[1.1.1]diruthenachlorane-2,4,5-tris(ylium)-1,3-diuide dimethylamine bis({1-[2-(diphenylphosphanyl)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl}diphenylphosphane) chloride hydrochloride

ChemBase ID: 141221
Molecular Formular: C90H88Cl5NP4Ru2
Molecular Mass: 1686.968464
Monoisotopic Mass: 1685.23968474
SMILES and InChIs

SMILES:
CNC.c1ccc(cc1)P(c1ccccc1)c1ccc2c(c1c1c(ccc3c1CCCC3)P(c1ccccc1)c1ccccc1)CCCC2.c1ccc(cc1)P(c1ccccc1)c1ccc2c(c1c1c(ccc3c1CCCC3)P(c1ccccc1)c1ccccc1)CCCC2.Cl.[Cl-].[Cl+]1[Ru-]2[Cl+][Ru-]1[Cl+]2
Canonical SMILES:
[Cl+]1[Ru-]2[Cl+][Ru-]1[Cl+]2.c1ccc(cc1)P(c1ccc2c(c1c1c3CCCCc3ccc1P(c1ccccc1)c1ccccc1)CCCC2)c1ccccc1.c1ccc(cc1)P(c1ccc2c(c1c1c3CCCCc3ccc1P(c1ccccc1)c1ccccc1)CCCC2)c1ccccc1.CNC.Cl.[Cl-]
InChI:
InChI=1S/2C44H40P2.C2H7N.2ClH.3Cl.2Ru/c2*1-5-19-35(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;1-3-2;;;;;;;/h2*1-12,19-26,29-32H,13-18,27-28H2;3H,1-2H3;2*1H;;;;;/q;;;;;3*+1;2*-1/p-1
InChIKey:
BQQWMTMUAYPPMV-UHFFFAOYSA-M

Cite this record

CBID:141221 http://www.chembase.cn/molecule-141221.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bicyclo[1.1.1]diruthenachlorane-2,4,5-tris(ylium)-1,3-diuide dimethylamine bis({1-[2-(diphenylphosphanyl)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl}diphenylphosphane) chloride hydrochloride
IUPAC Traditional name
bicyclo[1.1.1]diruthenachlorane-2,4,5-tris(ylium)-1,3-diuide dimethylamine bis({1-[2-(diphenylphosphanyl)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl}diphenylphosphane) chloride hydrochloride
Synonyms
Dimethylammonium dichlorotri(μ-chloro)bis[(R)-(+)-2,2′-bis(diphenylphosphino)-5,5′,6,6′,7,7′,8,8′-octahydro-1,1′-binaphthyl]diruthenate(II)
(R)-[(RuCl(H8-BINAP))2(μ-Cl)3][NH2Me2]
Dimethylammonium dichlorotri(μ-chloro)bis[(S)-(-)-2,2′-bis(diphenylphosphino)-5,5′,6,6′,7,7′,8,8′-octahydro-1,1′-binaphthyl]diruthenate(II)
(S)-[(RuCl(H8-BINAP))2(μ-Cl)3][NH2Me2]
二甲铵二氯三(μ-氯)二[(R)-(+)-2,2′-二(二苯基膦基)-5,5′,6,6′,7,7′,8,8′-八氢-1,1′-联萘基]二钌酸盐(II)
二甲铵二氯三(μ-氯)双[(S)-(-)-2,2′-双(二苯基膦基)-5,5′,6,6′,7,7′,8,8′-八氢-1,1′-联萘基]二钌酸盐(II)
CAS Number
944451-12-1
204933-84-6
MDL Number
MFCD09753036
PubChem SID
162235456
PubChem CID
71310583

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 71310583 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Donor LogD (pH = 5.5) 12.297 
LogD (pH = 7.4) 12.297  Log P 12.297 
Molar Refractivity 197.2884 cm3 Polarizability 78.32092 Å3
Polar Surface Area 0.0 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five false  H Acceptors

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Linear Formula
(CH3)2NH2+[C88H80Cl5P4Ru2]- expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 692190 external link
Packaging
50, 100 mg in glass bottle
Legal Information
Sold in collaboration with Takasago for research purposes only. JP Registration No. 3445074
Application
Takasago Ligands and Complexes for Asymmetric Reactions
Sigma Aldrich - 693324 external link
Packaging
50, 100 mg in glass bottle
Legal Information
Sold in collaboration with Takasago for research purposes only.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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