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857678-55-8 molecular structure
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13,13-dichloro-12,12,14,14-tetrakis(4-methylphenyl)-12λ5,14λ5-diphospha-13-ruthenapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-12,14-bis(ylium)-13,13-diuide; pyridin-2-ylmethanamine

ChemBase ID: 297388
Molecular Formular: C54H48Cl2N2P2Ru
Molecular Mass: 958.895842
Monoisotopic Mass: 958.17132717
SMILES and InChIs

SMILES:
c1ccc2c(c1)ccc1c2c2c3ccccc3ccc2[P+]([Ru-2]([P+]1(c1ccc(cc1)C)c1ccc(C)cc1)(Cl)Cl)(c1ccc(cc1)C)c1ccc(cc1)C.NCc1ccccn1
Canonical SMILES:
Cc1ccc(cc1)[P+]1(c2ccc(cc2)C)c2ccc3c(c2c2c([P+]([Ru-2]1(Cl)Cl)(c1ccc(cc1)C)c1ccc(cc1)C)ccc1c2cccc1)cccc3.NCc1ccccn1
InChI:
InChI=1S/C48H40P2.C6H8N2.2ClH.Ru/c1-33-13-23-39(24-14-33)49(40-25-15-34(2)16-26-40)45-31-21-37-9-5-7-11-43(37)47(45)48-44-12-8-6-10-38(44)22-32-46(48)50(41-27-17-35(3)18-28-41)42-29-19-36(4)20-30-42;7-5-6-3-1-2-4-8-6;;;/h5-32H,1-4H3;1-4H,5,7H2;2*1H;/q;;;;+2/p-2
InChIKey:
UCHLDFFOSWUXLN-UHFFFAOYSA-L

Cite this record

CBID:297388 http://www.chembase.cn/molecule-297388.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
13,13-dichloro-12,12,14,14-tetrakis(4-methylphenyl)-12λ5,14λ5-diphospha-13-ruthenapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-12,14-bis(ylium)-13,13-diuide; pyridin-2-ylmethanamine
IUPAC Traditional name
13,13-dichloro-12,12,14,14-tetrakis(4-methylphenyl)-12λ5,14λ5-diphospha-13-ruthenapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-12,14-bis(ylium)-13,13-diuide; 2-pyridinemethaneamine
Synonyms
(S)-Tol-Binap RuCl2 AMPY
Dichloro[2-(aminomethyl)pyridine][(S)-2,2'-bis(di-p-tolylphosphino)-1,1'-binaphthyl]ruthenium(II)
CAS Number
857678-55-8
MDL Number
MFCD22988922
PubChem SID
180682919
PubChem CID
73995215

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Alfa Aesar
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Data Source Data ID
PubChem 73995215 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 14.9932  LogD (pH = 7.4) 14.9932 
Log P 14.9932  Molar Refractivity 227.6618 cm3
Polarizability 95.55769 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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