[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[[2-(2-sulfanylideneethoxy)phenyl]methylidene]ruthenium

C30H34Cl2N2ORuS — CID 87557363

IUPAC[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[[2-(2-sulfanylideneethoxy)phenyl]methylidene]ruthenium
SMILESCc1cc(C)c(N2CCN(c3c(C)cc(C)cc3C)C2=[Ru](Cl)(Cl)=Cc2ccccc2OCC=S)c(C)c1
InChIInChI=1S/C21H26N2.C9H8OS.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;1-8-4-2-3-5-9(8)10-6-7-11;;;/h9-12H,7-8H2,1-6H3;1-5,7H,6H2;2*1H;/q;;;;+2/p-2
InChIKeyPNCBEWWDBDKTKO-UHFFFAOYSA-L
MW642.66 g/mol
LogP7.64
Rot. Bonds6

About [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[[2-(2-sulfanylideneethoxy)phenyl]methylidene]ruthenium

[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[[2-(2-sulfanylideneethoxy)phenyl]methylidene]ruthenium (PubChem CID 87557363) has the molecular formula C30H34Cl2N2ORuS and a molecular weight of 642.66 g/mol. Its IUPAC name is [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[[2-(2-sulfanylideneethoxy)phenyl]methylidene]ruthenium.

Molecular Properties

Compound Name[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[[2-(2-sulfanylideneethoxy)phenyl]methylidene]ruthenium
PubChem CID87557363
Molecular FormulaC30H34Cl2N2ORuS
Molecular Weight642.66 g/mol
Exact Mass642.08
IUPAC Name[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[[2-(2-sulfanylideneethoxy)phenyl]methylidene]ruthenium
SMILESCc1cc(C)c(N2CCN(c3c(C)cc(C)cc3C)C2=[Ru](Cl)(Cl)=Cc2ccccc2OCC=S)c(C)c1
InChIInChI=1S/C21H26N2.C9H8OS.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;1-8-4-2-3-5-9(8)10-6-7-11;;;/h9-12H,7-8H2,1-6H3;1-5,7H,6H2;2*1H;/q;;;;+2/p-2
InChIKeyPNCBEWWDBDKTKO-UHFFFAOYSA-L
XLogP7.64
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.66
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[[2-(2-sulfanylideneethoxy)phenyl]methylidene]ruthenium?
The IUPAC name of [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[[2-(2-sulfanylideneethoxy)phenyl]methylidene]ruthenium (CID 87557363) is [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[[2-(2-sulfanylideneethoxy)phenyl]methylidene]ruthenium.
What is the SMILES notation for [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[[2-(2-sulfanylideneethoxy)phenyl]methylidene]ruthenium?
The canonical SMILES for [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[[2-(2-sulfanylideneethoxy)phenyl]methylidene]ruthenium is Cc1cc(C)c(N2CCN(c3c(C)cc(C)cc3C)C2=[Ru](Cl)(Cl)=Cc2ccccc2OCC=S)c(C)c1.
What is the InChIKey of [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[[2-(2-sulfanylideneethoxy)phenyl]methylidene]ruthenium?
The InChIKey is PNCBEWWDBDKTKO-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H26N2.C9H8OS.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;1-8-4-2-3-5-9(8)10-6-7-11;;;/h9-12H,7-8H2,1-6H3;1-5,7H,6H2;2*1H;/q;;;;+2/p-2.
What are the key properties of [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[[2-(2-sulfanylideneethoxy)phenyl]methylidene]ruthenium?
[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[[2-(2-sulfanylideneethoxy)phenyl]methylidene]ruthenium has a molecular weight of 642.66 g/mol, XLogP of 7.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[[2-(2-sulfanylideneethoxy)phenyl]methylidene]ruthenium is sourced from PubChem (CID 87557363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).