1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;dichloro-[(2-oxopyrrolidin-1-yl)methylidene]ruthenium;tricyclohexylphosphanium

C44H66Cl2N3OPRu — CID 140713470

IUPAC1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;dichloro-[(2-oxopyrrolidin-1-yl)methylidene]ruthenium;tricyclohexylphosphanium
SMILESC1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.Cc1cc(C)c(N2C=CN(c3c(C)cc(C)cc3C)[CH-]2)c(C)c1.O=C1CCCN1C=[Ru](Cl)Cl
InChIInChI=1S/C21H25N2.C18H33P.C5H7NO.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;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6-4-2-3-5(6)7;;;/h7-13H,1-6H3;16-18H,1-15H2;1H,2-4H2;2*1H;/q-1;;;;;+2/p-1
InChIKeyMLZMONNABTYNLP-UHFFFAOYSA-M
MW855.98 g/mol
LogP12.95
Rot. Bonds6

About 1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;dichloro-[(2-oxopyrrolidin-1-yl)methylidene]ruthenium;tricyclohexylphosphanium

1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;dichloro-[(2-oxopyrrolidin-1-yl)methylidene]ruthenium;tricyclohexylphosphanium (PubChem CID 140713470) has the molecular formula C44H66Cl2N3OPRu and a molecular weight of 855.98 g/mol. Its IUPAC name is 1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;dichloro-[(2-oxopyrrolidin-1-yl)methylidene]ruthenium;tricyclohexylphosphanium.

Molecular Properties

Compound Name1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;dichloro-[(2-oxopyrrolidin-1-yl)methylidene]ruthenium;tricyclohexylphosphanium
PubChem CID140713470
Molecular FormulaC44H66Cl2N3OPRu
Molecular Weight855.98 g/mol
Exact Mass855.34
IUPAC Name1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;dichloro-[(2-oxopyrrolidin-1-yl)methylidene]ruthenium;tricyclohexylphosphanium
SMILESC1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.Cc1cc(C)c(N2C=CN(c3c(C)cc(C)cc3C)[CH-]2)c(C)c1.O=C1CCCN1C=[Ru](Cl)Cl
InChIInChI=1S/C21H25N2.C18H33P.C5H7NO.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;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6-4-2-3-5(6)7;;;/h7-13H,1-6H3;16-18H,1-15H2;1H,2-4H2;2*1H;/q-1;;;;;+2/p-1
InChIKeyMLZMONNABTYNLP-UHFFFAOYSA-M
XLogP12.95
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.98
LogP ≤ 512.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzylidene(dichloro)ruthenium;1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;methane;tricyclohexylphosphanium
CID 161205755
benzylidene(dichloro)ruthenium;2-methanidyl-1,3-bis(2,4,6-trimethylphenyl)imidazolidine;tricyclohexylphosphanium
CID 59130198
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
1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;trichloroindigane
CID 5256746
1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;carbanide;chloronickel
CID 138962644
CID 158650263
CID 158650263
1-[[2-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-6-dicyclohexylphosphanylcyclohexylidene]methyl]pyrrolidin-2-one;dichlororuthenium
CID 162221653
bis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);tris(dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium);nitromethane;tricyclohexylphosphanium
CID 159920023
pentakis(benzylidene(dichloro)ruthenium);1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide;1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;bis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);carbanide;carbanylium;bis(dichloro(3-methylbut-2-enylidene)ruthenium);dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium;octakis(tricyclohexylphosphanium)
CID 161242154
pentakis(benzylidene(dichloro)ruthenium);1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide;1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;bis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);carbanide;carbanylium;dichloro-[[2-[methanidyl(propan-2-yl)oxonio]phenyl]methylidene]ruthenium;bis(dichloro(3-methylbut-2-enylidene)ruthenium);octakis(tricyclohexylphosphanium)
CID 158920020
benzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichlororuthenium;benzylidene(dichloro)ruthenium;tris(tricyclohexylphosphanium)
CID 162127718
dichloro(hex-1-enylidene)ruthenium;tricyclohexylphosphanium;1-(2,4,6-trimethylphenyl)pyrrolidin-5-ide
CID 59566371

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;dichloro-[(2-oxopyrrolidin-1-yl)methylidene]ruthenium;tricyclohexylphosphanium?
The IUPAC name of 1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;dichloro-[(2-oxopyrrolidin-1-yl)methylidene]ruthenium;tricyclohexylphosphanium (CID 140713470) is 1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;dichloro-[(2-oxopyrrolidin-1-yl)methylidene]ruthenium;tricyclohexylphosphanium.
What is the SMILES notation for 1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;dichloro-[(2-oxopyrrolidin-1-yl)methylidene]ruthenium;tricyclohexylphosphanium?
The canonical SMILES for 1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;dichloro-[(2-oxopyrrolidin-1-yl)methylidene]ruthenium;tricyclohexylphosphanium is C1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.Cc1cc(C)c(N2C=CN(c3c(C)cc(C)cc3C)[CH-]2)c(C)c1.O=C1CCCN1C=[Ru](Cl)Cl.
What is the InChIKey of 1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;dichloro-[(2-oxopyrrolidin-1-yl)methylidene]ruthenium;tricyclohexylphosphanium?
The InChIKey is MLZMONNABTYNLP-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H25N2.C18H33P.C5H7NO.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;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6-4-2-3-5(6)7;;;/h7-13H,1-6H3;16-18H,1-15H2;1H,2-4H2;2*1H;/q-1;;;;;+2/p-1.
What are the key properties of 1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;dichloro-[(2-oxopyrrolidin-1-yl)methylidene]ruthenium;tricyclohexylphosphanium?
1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;dichloro-[(2-oxopyrrolidin-1-yl)methylidene]ruthenium;tricyclohexylphosphanium has a molecular weight of 855.98 g/mol, XLogP of 12.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;dichloro-[(2-oxopyrrolidin-1-yl)methylidene]ruthenium;tricyclohexylphosphanium is sourced from PubChem (CID 140713470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).