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220998-38-9 molecular structure
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1-methyl-4-(propan-2-yl)benzene 9-chloro-3,5,13,15-tetramethoxy-8,8,10,10-tetraphenyl-4,14-diaza-8λ5,10λ5-diphospha-9-ruthenatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-8,10-bis(ylium)-9-uide chloride

ChemBase ID: 297383
Molecular Formular: C48H48Cl2N2O4P2Ru
Molecular Mass: 950.829242
Monoisotopic Mass: 950.15098565
SMILES and InChIs

SMILES:
[P+]1(c2cc(nc(c2c2c(nc(cc2[P+](c2ccccc2)(c2ccccc2)[Ru-]1Cl)OC)OC)OC)OC)(c1ccccc1)c1ccccc1.c1(ccc(cc1)C)C(C)C.[Cl-]
Canonical SMILES:
Cc1ccc(cc1)C(C)C.COc1nc(OC)cc2c1c1c(OC)nc(cc1[P+]([Ru-]([P+]2(c1ccccc1)c1ccccc1)Cl)(c1ccccc1)c1ccccc1)OC.[Cl-]
InChI:
InChI=1S/C38H34N2O4P2.C10H14.2ClH.Ru/c1-41-33-25-31(45(27-17-9-5-10-18-27)28-19-11-6-12-20-28)35(37(39-33)43-3)36-32(26-34(42-2)40-38(36)44-4)46(29-21-13-7-14-22-29)30-23-15-8-16-24-30;1-8(2)10-6-4-9(3)5-7-10;;;/h5-26H,1-4H3;4-8H,1-3H3;2*1H;/q;;;;+2/p-2
InChIKey:
AGWMRHHTOAOLOQ-UHFFFAOYSA-L

Cite this record

CBID:297383 http://www.chembase.cn/molecule-297383.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-4-(propan-2-yl)benzene 9-chloro-3,5,13,15-tetramethoxy-8,8,10,10-tetraphenyl-4,14-diaza-8λ5,10λ5-diphospha-9-ruthenatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-8,10-bis(ylium)-9-uide chloride
IUPAC Traditional name
9-chloro-3,5,13,15-tetramethoxy-8,8,10,10-tetraphenyl-4,14-diaza-8λ5,10λ5-diphospha-9-ruthenatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-8,10-bis(ylium)-9-uide cymene chloride
Synonyms
Dichloro[(R)-4,4'-bis(diphenylphosphino)-2,2',6,6'-tetramethoxy-3,3'-bipyridine](p-cymene)ruthenium(II)
[(R)-P-Phos RuCl (p-cymene)]Cl
CAS Number
220998-38-9
MDL Number
MFCD22988923
PubChem SID
180682914
PubChem CID
73995211

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Alfa Aesar
H35867 external link Add to cart Please log in.
Data Source Data ID
PubChem 73995211 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 9.6453  LogD (pH = 7.4) 9.6453 
Log P 9.6453  Molar Refractivity 191.2533 cm3
Polarizability 79.56466 Å3 Polar Surface Area 62.7 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Air Sensitive expand Show data source
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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INTERNET

INTERNET

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