benzylidene(dichloro)ruthenium;bis(3-bromopyridine);1-[(6S)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]-3-[(6R)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]imidazolidin-2-ide

C38H45Br2Cl2N4Ru- — CID 140694130

IUPACbenzylidene(dichloro)ruthenium;bis(3-bromopyridine);1-[(6S)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]-3-[(6R)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]imidazolidin-2-ide
SMILESBrc1cccnc1.Brc1cccnc1.CC1=CC(C)=C(N2[CH-]N(C3=C(C)C=C(C)C[C@@H]3C)CC2)[C@H](C)C1.Cl[Ru](Cl)=Cc1ccccc1
InChIInChI=1S/C21H31N2.C7H6.2C5H4BrN.2ClH.Ru/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;1-7-5-3-2-4-6-7;2*6-5-2-1-3-7-4-5;;;/h9,11,13,17,19H,7-8,10,12H2,1-6H3;1-6H;2*1-4H;2*1H;/q-1;;;;;;+2/p-2/t17-,19+;;;;;;
InChIKeyXGZXFNQBMFOWDT-WPOFIJPWSA-L
MW889.59 g/mol
LogP11.69
Rot. Bonds3

About benzylidene(dichloro)ruthenium;bis(3-bromopyridine);1-[(6S)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]-3-[(6R)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]imidazolidin-2-ide

benzylidene(dichloro)ruthenium;bis(3-bromopyridine);1-[(6S)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]-3-[(6R)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]imidazolidin-2-ide (PubChem CID 140694130) has the molecular formula C38H45Br2Cl2N4Ru- and a molecular weight of 889.59 g/mol. Its IUPAC name is benzylidene(dichloro)ruthenium;bis(3-bromopyridine);1-[(6S)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]-3-[(6R)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]imidazolidin-2-ide.

Molecular Properties

Compound Namebenzylidene(dichloro)ruthenium;bis(3-bromopyridine);1-[(6S)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]-3-[(6R)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]imidazolidin-2-ide
PubChem CID140694130
Molecular FormulaC38H45Br2Cl2N4Ru-
Molecular Weight889.59 g/mol
Exact Mass887.04
IUPAC Namebenzylidene(dichloro)ruthenium;bis(3-bromopyridine);1-[(6S)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]-3-[(6R)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]imidazolidin-2-ide
SMILESBrc1cccnc1.Brc1cccnc1.CC1=CC(C)=C(N2[CH-]N(C3=C(C)C=C(C)C[C@@H]3C)CC2)[C@H](C)C1.Cl[Ru](Cl)=Cc1ccccc1
InChIInChI=1S/C21H31N2.C7H6.2C5H4BrN.2ClH.Ru/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;1-7-5-3-2-4-6-7;2*6-5-2-1-3-7-4-5;;;/h9,11,13,17,19H,7-8,10,12H2,1-6H3;1-6H;2*1-4H;2*1H;/q-1;;;;;;+2/p-2/t17-,19+;;;;;;
InChIKeyXGZXFNQBMFOWDT-WPOFIJPWSA-L
XLogP11.69
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.59
LogP ≤ 511.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tris(benzylidene(dichloro)ruthenium);1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;bis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);bis(3-bromopyridine);tetrakis(pyridine)
CID 161349957
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
octakis(benzylidene(dichloro)ruthenium);1,3-bis(2,4,6-trimethylphenyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-2-ide;1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;pentakis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);tris(3-bromopyridine);dichloro(3-methylbut-2-enylidene)ruthenium;bis(4,5-diphenyl-1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);tetrakis(4-methylpyridine);tris(4-phenylpyridine);bis(pyridine)
CID 161407226
tris(benzylidene(dichloro)ruthenium);bis(1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide);bis(1,3-bis(2-methylphenyl)imidazolidin-2-ide);1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;bis(3-bromopyridine);bis(dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium);bis(tricyclohexylphosphanium)
CID 163768299
benzylidene(dichloro)ruthenium;1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide;carbanide
CID 59365574
benzylidene(dichloro)ruthenium;bis(3-bromopyridine);dichloro(quinoxalin-5-ylmethylidene)ruthenium;5-ethenylquinoxaline;bis(1-(2,4,6-trimethylphenyl)pyrrolidin-5-ide)
CID 159934020
benzylidene(dichloro)ruthenium;[(1R,2S)-3,5-bis(ethenyl)-2-(2-hydroxypropanoyloxymethyl)cyclopentyl]methyl 2-bromo-2-methylpropanoate;[(1R,2S)-3,5-bis(ethenyl)-2-(2-hydroxypropanoyloxymethyl)cyclopentyl]methyl 2-methyl-2-thiophosphorosopropanoate;1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;bis(3-bromopyridine);3,6-dimethyl-1,4-dioxane-2,5-dione;[(2R,3S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl 2-bromo-2-methylpropanoate;[(2R,3S)-3-(2-hydroxypropanoyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl 2-bromo-2-methylpropanoate;styrene
CID 158651141
tetrakis(benzylidene(dichloro)ruthenium);bis(3-bromopyridine);cyclopentane;dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;tetrakis(tricyclohexylphosphanium);tris(1-(2,4,6-trimethylphenyl)pyrrolidin-5-ide)
CID 160899597
benzylidene(dichloro)ruthenium;bis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);dichloro(ethoxymethylidene)ruthenium;dimethylphosphane;bis(pyridine)
CID 162285779
3-bromopyridine
CID 143579676
3-bromopyridine;hydrobromide
CID 67321840
pentakis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);3-bromopyridine;bis(dichloro(fluoren-9-ylidenemethylidene)ruthenium);hexakis(dichloro(fluoren-9-ylidene)ruthenium);pyridine;hexakis(tricyclohexylphosphanium);tris(triphenylphosphanium)
CID 158172539

Frequently Asked Questions

What is the IUPAC name of benzylidene(dichloro)ruthenium;bis(3-bromopyridine);1-[(6S)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]-3-[(6R)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]imidazolidin-2-ide?
The IUPAC name of benzylidene(dichloro)ruthenium;bis(3-bromopyridine);1-[(6S)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]-3-[(6R)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]imidazolidin-2-ide (CID 140694130) is benzylidene(dichloro)ruthenium;bis(3-bromopyridine);1-[(6S)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]-3-[(6R)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]imidazolidin-2-ide.
What is the SMILES notation for benzylidene(dichloro)ruthenium;bis(3-bromopyridine);1-[(6S)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]-3-[(6R)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]imidazolidin-2-ide?
The canonical SMILES for benzylidene(dichloro)ruthenium;bis(3-bromopyridine);1-[(6S)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]-3-[(6R)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]imidazolidin-2-ide is Brc1cccnc1.Brc1cccnc1.CC1=CC(C)=C(N2[CH-]N(C3=C(C)C=C(C)C[C@@H]3C)CC2)[C@H](C)C1.Cl[Ru](Cl)=Cc1ccccc1.
What is the InChIKey of benzylidene(dichloro)ruthenium;bis(3-bromopyridine);1-[(6S)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]-3-[(6R)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]imidazolidin-2-ide?
The InChIKey is XGZXFNQBMFOWDT-WPOFIJPWSA-L. The full InChI is InChI=1S/C21H31N2.C7H6.2C5H4BrN.2ClH.Ru/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;1-7-5-3-2-4-6-7;2*6-5-2-1-3-7-4-5;;;/h9,11,13,17,19H,7-8,10,12H2,1-6H3;1-6H;2*1-4H;2*1H;/q-1;;;;;;+2/p-2/t17-,19+;;;;;;.
What are the key properties of benzylidene(dichloro)ruthenium;bis(3-bromopyridine);1-[(6S)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]-3-[(6R)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]imidazolidin-2-ide?
benzylidene(dichloro)ruthenium;bis(3-bromopyridine);1-[(6S)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]-3-[(6R)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]imidazolidin-2-ide has a molecular weight of 889.59 g/mol, XLogP of 11.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzylidene(dichloro)ruthenium;bis(3-bromopyridine);1-[(6S)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]-3-[(6R)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]imidazolidin-2-ide is sourced from PubChem (CID 140694130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).