benzylidene(dichloro)ruthenium;carbanide;(5Z)-cycloocta-1,5-diene;(5Z)-cycloocta-1,3,5-triene;dichloromethylbenzene;ruthenium(3+)

C35H49Cl4Ru2-2 — CID 162183483

IUPACbenzylidene(dichloro)ruthenium;carbanide;(5Z)-cycloocta-1,5-diene;(5Z)-cycloocta-1,3,5-triene;dichloromethylbenzene;ruthenium(3+)
SMILESC1=C/C=C\CCC=C1.C1=CCC/C=C\CC1.ClC(Cl)c1ccccc1.Cl[Ru](Cl)=Cc1ccccc1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Ru+3]
InChIInChI=1S/C8H12.C8H10.C7H6Cl2.C7H6.5CH3.2ClH.2Ru/c2*1-2-4-6-8-7-5-3-1;8-7(9)6-4-2-1-3-5-6;1-7-5-3-2-4-6-7;;;;;;;;;/h1-2,7-8H,3-6H2;1-6H,7-8H2;1-5,7H;1-6H;5*1H3;2*1H;;/q;;;;5*-1;;;+2;+3/p-2/b2-1-,8-7?;2-1?,5-3-,6-4?;;;;;;;;;;;
InChIKeyQJQCPXCNVCFGJS-RQDIFTQJSA-L
MW813.73 g/mol
LogP13.30
Rot. Bonds2

About benzylidene(dichloro)ruthenium;carbanide;(5Z)-cycloocta-1,5-diene;(5Z)-cycloocta-1,3,5-triene;dichloromethylbenzene;ruthenium(3+)

benzylidene(dichloro)ruthenium;carbanide;(5Z)-cycloocta-1,5-diene;(5Z)-cycloocta-1,3,5-triene;dichloromethylbenzene;ruthenium(3+) (PubChem CID 162183483) has the molecular formula C35H49Cl4Ru2-2 and a molecular weight of 813.73 g/mol. Its IUPAC name is benzylidene(dichloro)ruthenium;carbanide;(5Z)-cycloocta-1,5-diene;(5Z)-cycloocta-1,3,5-triene;dichloromethylbenzene;ruthenium(3+).

Molecular Properties

Compound Namebenzylidene(dichloro)ruthenium;carbanide;(5Z)-cycloocta-1,5-diene;(5Z)-cycloocta-1,3,5-triene;dichloromethylbenzene;ruthenium(3+)
PubChem CID162183483
Molecular FormulaC35H49Cl4Ru2-2
Molecular Weight813.73 g/mol
Exact Mass813.07
IUPAC Namebenzylidene(dichloro)ruthenium;carbanide;(5Z)-cycloocta-1,5-diene;(5Z)-cycloocta-1,3,5-triene;dichloromethylbenzene;ruthenium(3+)
SMILESC1=C/C=C\CCC=C1.C1=CCC/C=C\CC1.ClC(Cl)c1ccccc1.Cl[Ru](Cl)=Cc1ccccc1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Ru+3]
InChIInChI=1S/C8H12.C8H10.C7H6Cl2.C7H6.5CH3.2ClH.2Ru/c2*1-2-4-6-8-7-5-3-1;8-7(9)6-4-2-1-3-5-6;1-7-5-3-2-4-6-7;;;;;;;;;/h1-2,7-8H,3-6H2;1-6H,7-8H2;1-5,7H;1-6H;5*1H3;2*1H;;/q;;;;5*-1;;;+2;+3/p-2/b2-1-,8-7?;2-1?,5-3-,6-4?;;;;;;;;;;;
InChIKeyQJQCPXCNVCFGJS-RQDIFTQJSA-L
XLogP13.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.73
LogP ≤ 513.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

dichloromethylbenzene
CID 7411
dichloromethylbenzene;ethene
CID 157063786
benzylidene(dichloro)ruthenium;carbanide;tricyclohexylphosphanium
CID 22899065
benzylidene(dichloro)ruthenium;carbanide;bis(4-phenylpyridine)
CID 20740760
benzylidene(dichloro)ruthenium;1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide;carbanide
CID 59365574
benzylidene(dichloro)ruthenium;carbanide;dichloro(3,3-diphenylprop-2-enylidene)ruthenium
CID 159135839
benzylidene(dichloro)ruthenium;carbanide;dichloro(3-methylbut-2-enylidene)ruthenium;methane
CID 161459967
benzylidene(dichloro)ruthenium;1,3-dichloro-2H-imidazol-2-ide;1,3-dicyclohexyl-2H-imidazol-2-ide
CID 58984075
(5E,9E)-cyclododeca-1,3,5,9-tetraene
CID 173030490
cyclohexa-1,3-diene;1,2-xylene
CID 159360183
dichloromethylbenzene;nitrous acid
CID 175092421
dichloromethylbenzene;isocyanic acid
CID 88815786

Frequently Asked Questions

What is the IUPAC name of benzylidene(dichloro)ruthenium;carbanide;(5Z)-cycloocta-1,5-diene;(5Z)-cycloocta-1,3,5-triene;dichloromethylbenzene;ruthenium(3+)?
The IUPAC name of benzylidene(dichloro)ruthenium;carbanide;(5Z)-cycloocta-1,5-diene;(5Z)-cycloocta-1,3,5-triene;dichloromethylbenzene;ruthenium(3+) (CID 162183483) is benzylidene(dichloro)ruthenium;carbanide;(5Z)-cycloocta-1,5-diene;(5Z)-cycloocta-1,3,5-triene;dichloromethylbenzene;ruthenium(3+).
What is the SMILES notation for benzylidene(dichloro)ruthenium;carbanide;(5Z)-cycloocta-1,5-diene;(5Z)-cycloocta-1,3,5-triene;dichloromethylbenzene;ruthenium(3+)?
The canonical SMILES for benzylidene(dichloro)ruthenium;carbanide;(5Z)-cycloocta-1,5-diene;(5Z)-cycloocta-1,3,5-triene;dichloromethylbenzene;ruthenium(3+) is C1=C/C=C\CCC=C1.C1=CCC/C=C\CC1.ClC(Cl)c1ccccc1.Cl[Ru](Cl)=Cc1ccccc1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Ru+3].
What is the InChIKey of benzylidene(dichloro)ruthenium;carbanide;(5Z)-cycloocta-1,5-diene;(5Z)-cycloocta-1,3,5-triene;dichloromethylbenzene;ruthenium(3+)?
The InChIKey is QJQCPXCNVCFGJS-RQDIFTQJSA-L. The full InChI is InChI=1S/C8H12.C8H10.C7H6Cl2.C7H6.5CH3.2ClH.2Ru/c2*1-2-4-6-8-7-5-3-1;8-7(9)6-4-2-1-3-5-6;1-7-5-3-2-4-6-7;;;;;;;;;/h1-2,7-8H,3-6H2;1-6H,7-8H2;1-5,7H;1-6H;5*1H3;2*1H;;/q;;;;5*-1;;;+2;+3/p-2/b2-1-,8-7?;2-1?,5-3-,6-4?;;;;;;;;;;;.
What are the key properties of benzylidene(dichloro)ruthenium;carbanide;(5Z)-cycloocta-1,5-diene;(5Z)-cycloocta-1,3,5-triene;dichloromethylbenzene;ruthenium(3+)?
benzylidene(dichloro)ruthenium;carbanide;(5Z)-cycloocta-1,5-diene;(5Z)-cycloocta-1,3,5-triene;dichloromethylbenzene;ruthenium(3+) has a molecular weight of 813.73 g/mol, XLogP of 13.30, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzylidene(dichloro)ruthenium;carbanide;(5Z)-cycloocta-1,5-diene;(5Z)-cycloocta-1,3,5-triene;dichloromethylbenzene;ruthenium(3+) is sourced from PubChem (CID 162183483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).