benzylidene(dichloro)ruthenium;bis(1,3-bis(4-methoxy-2,6-dimethylphenyl)-2H-imidazol-2-ide)

C49H56Cl2N4O4Ru-2 — CID 153475090

IUPACbenzylidene(dichloro)ruthenium;bis(1,3-bis(4-methoxy-2,6-dimethylphenyl)-2H-imidazol-2-ide)
SMILESCOc1cc(C)c(N2C=CN(c3c(C)cc(OC)cc3C)[CH-]2)c(C)c1.COc1cc(C)c(N2C=CN(c3c(C)cc(OC)cc3C)[CH-]2)c(C)c1.Cl[Ru](Cl)=Cc1ccccc1
InChIInChI=1S/2C21H25N2O2.C7H6.2ClH.Ru/c2*1-14-9-18(24-5)10-15(2)20(14)22-7-8-23(13-22)21-16(3)11-19(25-6)12-17(21)4;1-7-5-3-2-4-6-7;;;/h2*7-13H,1-6H3;1-6H;2*1H;/q2*-1;;;;+2/p-2
InChIKeyTYDHAFRWSUTRCI-UHFFFAOYSA-L
MW936.99 g/mol
LogP12.47
Rot. Bonds9

About benzylidene(dichloro)ruthenium;bis(1,3-bis(4-methoxy-2,6-dimethylphenyl)-2H-imidazol-2-ide)

benzylidene(dichloro)ruthenium;bis(1,3-bis(4-methoxy-2,6-dimethylphenyl)-2H-imidazol-2-ide) (PubChem CID 153475090) has the molecular formula C49H56Cl2N4O4Ru-2 and a molecular weight of 936.99 g/mol. Its IUPAC name is benzylidene(dichloro)ruthenium;bis(1,3-bis(4-methoxy-2,6-dimethylphenyl)-2H-imidazol-2-ide).

Molecular Properties

Compound Namebenzylidene(dichloro)ruthenium;bis(1,3-bis(4-methoxy-2,6-dimethylphenyl)-2H-imidazol-2-ide)
PubChem CID153475090
Molecular FormulaC49H56Cl2N4O4Ru-2
Molecular Weight936.99 g/mol
Exact Mass936.27
IUPAC Namebenzylidene(dichloro)ruthenium;bis(1,3-bis(4-methoxy-2,6-dimethylphenyl)-2H-imidazol-2-ide)
SMILESCOc1cc(C)c(N2C=CN(c3c(C)cc(OC)cc3C)[CH-]2)c(C)c1.COc1cc(C)c(N2C=CN(c3c(C)cc(OC)cc3C)[CH-]2)c(C)c1.Cl[Ru](Cl)=Cc1ccccc1
InChIInChI=1S/2C21H25N2O2.C7H6.2ClH.Ru/c2*1-14-9-18(24-5)10-15(2)20(14)22-7-8-23(13-22)21-16(3)11-19(25-6)12-17(21)4;1-7-5-3-2-4-6-7;;;/h2*7-13H,1-6H3;1-6H;2*1H;/q2*-1;;;;+2/p-2
InChIKeyTYDHAFRWSUTRCI-UHFFFAOYSA-L
XLogP12.47
TPSA49.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500936.99
LogP ≤ 512.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tetrakis(benzylidene(dichloro)ruthenium);bis(1,3-bis(4-methoxy-2,6-dimethylphenyl)-2H-imidazol-2-ide);bis(1,3-bis(4-methoxy-2,6-dimethylphenyl)imidazolidin-2-ide);bis(1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide);bis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide)
CID 165091824
bis(benzylidene(dichloro)ruthenium);1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;carbanide;dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium
CID 160554229
dipotassium;tetrakis(benzylidene(dichloro)ruthenium);carbanide;tetrakis(1-(4-methoxy-2,6-dimethylphenyl)-3-(2,4,6-trimethylphenyl)-2H-imidazol-2-ide);bis(1-(4-methoxy-2,6-dimethylphenyl)-3-(2,4,6-trimethylphenyl)imidazol-3-ium);bis(2-methylpropan-2-olate);tris(tricyclohexylphosphanium);dichloride
CID 161128119
benzylidene(dichloro)ruthenium;carbanide;4,5-diphenyl-1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide
CID 21029729
benzylidene(dichloro)ruthenium;1,3-bis(2,4,6-trimethylphenyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-2-ide;carbanide
CID 21029728
hexakis(benzylidene(dichloro)ruthenium);bis(1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide);tetrakis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);tetrakis(3-bromopyridine);methane;bis(4-methylpyridine);bis(4-phenylpyridine);tetrakis(pyridine)
CID 159401909
benzylidene(dichloro)ruthenium;1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;methane;tricyclohexylphosphanium
CID 161205755
benzylidene(dichloro)ruthenium;[bis(hydroxymethyl)-(2-trimethoxysilylethenyl)silyl]methanol;1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;carbanide;ethene;[ethenyl-bis(hydroxymethyl)silyl]methanol;ethenyl(trimethoxy)silane
CID 160870536
1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;carbanide;chloronickel
CID 138962644
benzylidene(dichloro)ruthenium;2-methanidyl-1,3-bis(2,4,6-trimethylphenyl)imidazolidine;tricyclohexylphosphanium
CID 59130198
benzylidene(dichloro)ruthenium;1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide;carbanide
CID 59365574
benzylidene(dichloro)ruthenium;1,3-dichloro-2H-imidazol-2-ide;1,3-dicyclohexyl-2H-imidazol-2-ide
CID 58984075

Frequently Asked Questions

What is the IUPAC name of benzylidene(dichloro)ruthenium;bis(1,3-bis(4-methoxy-2,6-dimethylphenyl)-2H-imidazol-2-ide)?
The IUPAC name of benzylidene(dichloro)ruthenium;bis(1,3-bis(4-methoxy-2,6-dimethylphenyl)-2H-imidazol-2-ide) (CID 153475090) is benzylidene(dichloro)ruthenium;bis(1,3-bis(4-methoxy-2,6-dimethylphenyl)-2H-imidazol-2-ide).
What is the SMILES notation for benzylidene(dichloro)ruthenium;bis(1,3-bis(4-methoxy-2,6-dimethylphenyl)-2H-imidazol-2-ide)?
The canonical SMILES for benzylidene(dichloro)ruthenium;bis(1,3-bis(4-methoxy-2,6-dimethylphenyl)-2H-imidazol-2-ide) is COc1cc(C)c(N2C=CN(c3c(C)cc(OC)cc3C)[CH-]2)c(C)c1.COc1cc(C)c(N2C=CN(c3c(C)cc(OC)cc3C)[CH-]2)c(C)c1.Cl[Ru](Cl)=Cc1ccccc1.
What is the InChIKey of benzylidene(dichloro)ruthenium;bis(1,3-bis(4-methoxy-2,6-dimethylphenyl)-2H-imidazol-2-ide)?
The InChIKey is TYDHAFRWSUTRCI-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H25N2O2.C7H6.2ClH.Ru/c2*1-14-9-18(24-5)10-15(2)20(14)22-7-8-23(13-22)21-16(3)11-19(25-6)12-17(21)4;1-7-5-3-2-4-6-7;;;/h2*7-13H,1-6H3;1-6H;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of benzylidene(dichloro)ruthenium;bis(1,3-bis(4-methoxy-2,6-dimethylphenyl)-2H-imidazol-2-ide)?
benzylidene(dichloro)ruthenium;bis(1,3-bis(4-methoxy-2,6-dimethylphenyl)-2H-imidazol-2-ide) has a molecular weight of 936.99 g/mol, XLogP of 12.47, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzylidene(dichloro)ruthenium;bis(1,3-bis(4-methoxy-2,6-dimethylphenyl)-2H-imidazol-2-ide) is sourced from PubChem (CID 153475090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).