benzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichlororuthenium;benzylidene(dichloro)ruthenium;tris(tricyclohexylphosphanium)

C89H140Cl4N2P3Ru2+3 — CID 162127718

IUPACbenzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichlororuthenium;benzylidene(dichloro)ruthenium;tris(tricyclohexylphosphanium)
SMILESC1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.C1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.C1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.Cc1cc(C)c(N2CCN(c3c(C)cc(C)cc3C)C2=[Ru](Cl)(Cl)=Cc2ccccc2)c(C)c1.Cl[Ru](Cl)=Cc1ccccc1
InChIInChI=1S/C21H26N2.3C18H33P.2C7H6.4ClH.2Ru/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;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-7-5-3-2-4-6-7;;;;;;/h9-12H,7-8H2,1-6H3;3*16-18H,1-15H2;2*1-6H;4*1H;;/q;;;;;;;;;;2*+2/p-1
InChIKeyHNTZRFJTIWTJQA-UHFFFAOYSA-M
MW1674.99 g/mol
LogP28.62
Rot. Bonds13

About benzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichlororuthenium;benzylidene(dichloro)ruthenium;tris(tricyclohexylphosphanium)

benzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichlororuthenium;benzylidene(dichloro)ruthenium;tris(tricyclohexylphosphanium) (PubChem CID 162127718) has the molecular formula C89H140Cl4N2P3Ru2+3 and a molecular weight of 1674.99 g/mol. Its IUPAC name is benzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichlororuthenium;benzylidene(dichloro)ruthenium;tris(tricyclohexylphosphanium).

Molecular Properties

Compound Namebenzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichlororuthenium;benzylidene(dichloro)ruthenium;tris(tricyclohexylphosphanium)
PubChem CID162127718
Molecular FormulaC89H140Cl4N2P3Ru2+3
Molecular Weight1674.99 g/mol
Exact Mass1673.71
IUPAC Namebenzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichlororuthenium;benzylidene(dichloro)ruthenium;tris(tricyclohexylphosphanium)
SMILESC1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.C1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.C1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.Cc1cc(C)c(N2CCN(c3c(C)cc(C)cc3C)C2=[Ru](Cl)(Cl)=Cc2ccccc2)c(C)c1.Cl[Ru](Cl)=Cc1ccccc1
InChIInChI=1S/C21H26N2.3C18H33P.2C7H6.4ClH.2Ru/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;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-7-5-3-2-4-6-7;;;;;;/h9-12H,7-8H2,1-6H3;3*16-18H,1-15H2;2*1-6H;4*1H;;/q;;;;;;;;;;2*+2/p-1
InChIKeyHNTZRFJTIWTJQA-UHFFFAOYSA-M
XLogP28.62
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001674.99
LogP ≤ 528.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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
[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-(ethoxymethylidene)ruthenium;tricyclopentylphosphanium
CID 87256901
benzylidene(dichloro)ruthenium;2,5-bis(2,4,6-trimethylphenyl)pyrrolidin-1-ide;tricyclohexylphosphanium
CID 59656595
benzylidene(dichloro)ruthenium;carbanide;tricyclohexylphosphanium
CID 22899065
benzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dibromoruthenium;tricyclohexylphosphane
CID 87698472
benzylidene-dichloro-[5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3-diazinan-2-ylidene]ruthenium
CID 11297506
benzylidene(dichloro)ruthenium;1,3-bis(2,4,6-trimethylphenyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-2-ide;carbanide
CID 21029728
benzylidene(dichloro)ruthenium;bis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);chlorocopper;dichloro-[(N-methylsulfonylanilino)methylidene]ruthenium;N-ethenyl-N-phenylmethanesulfonamide;tricyclohexylphosphanium
CID 160794284
benzylidene(dichloro)ruthenium;bis(dicyclohexyl-(1,1-dimethylpiperidin-1-ium-4-yl)phosphanium)
CID 20682587
benzylidene(dichloro)ruthenium;1,3-dipropylimidazolidin-2-ide;tricyclohexylphosphanium
CID 58905757
CID 134991798
CID 134991798

Frequently Asked Questions

What is the IUPAC name of benzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichlororuthenium;benzylidene(dichloro)ruthenium;tris(tricyclohexylphosphanium)?
The IUPAC name of benzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichlororuthenium;benzylidene(dichloro)ruthenium;tris(tricyclohexylphosphanium) (CID 162127718) is benzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichlororuthenium;benzylidene(dichloro)ruthenium;tris(tricyclohexylphosphanium).
What is the SMILES notation for benzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichlororuthenium;benzylidene(dichloro)ruthenium;tris(tricyclohexylphosphanium)?
The canonical SMILES for benzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichlororuthenium;benzylidene(dichloro)ruthenium;tris(tricyclohexylphosphanium) is C1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.C1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.C1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.Cc1cc(C)c(N2CCN(c3c(C)cc(C)cc3C)C2=[Ru](Cl)(Cl)=Cc2ccccc2)c(C)c1.Cl[Ru](Cl)=Cc1ccccc1.
What is the InChIKey of benzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichlororuthenium;benzylidene(dichloro)ruthenium;tris(tricyclohexylphosphanium)?
The InChIKey is HNTZRFJTIWTJQA-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H26N2.3C18H33P.2C7H6.4ClH.2Ru/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;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-7-5-3-2-4-6-7;;;;;;/h9-12H,7-8H2,1-6H3;3*16-18H,1-15H2;2*1-6H;4*1H;;/q;;;;;;;;;;2*+2/p-1.
What are the key properties of benzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichlororuthenium;benzylidene(dichloro)ruthenium;tris(tricyclohexylphosphanium)?
benzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichlororuthenium;benzylidene(dichloro)ruthenium;tris(tricyclohexylphosphanium) has a molecular weight of 1674.99 g/mol, XLogP of 28.62, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichlororuthenium;benzylidene(dichloro)ruthenium;tris(tricyclohexylphosphanium) is sourced from PubChem (CID 162127718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).