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

C32H38Cl2N2O2Ru — CID 117065475

IUPAC[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[[2-(3-oxobutan-2-yloxy)phenyl]methylidene]ruthenium
SMILESCC(=O)C(C)Oc1ccccc1C=[Ru](Cl)(Cl)=C1N(c2c(C)cc(C)cc2C)CCN1c1c(C)cc(C)cc1C
InChIInChI=1S/C21H26N2.C11H12O2.2ClH.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;1-8-6-4-5-7-11(8)13-10(3)9(2)12;;;/h9-12H,7-8H2,1-6H3;1,4-7,10H,2-3H3;2*1H;/q;;;;+2/p-2
InChIKeyHWROXMUMAOVDMX-UHFFFAOYSA-L
MW654.64 g/mol
LogP7.62
Rot. Bonds6

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

[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[[2-(3-oxobutan-2-yloxy)phenyl]methylidene]ruthenium (PubChem CID 117065475) has the molecular formula C32H38Cl2N2O2Ru and a molecular weight of 654.64 g/mol. Its IUPAC name is [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[[2-(3-oxobutan-2-yloxy)phenyl]methylidene]ruthenium.

Molecular Properties

Compound Name[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[[2-(3-oxobutan-2-yloxy)phenyl]methylidene]ruthenium
PubChem CID117065475
Molecular FormulaC32H38Cl2N2O2Ru
Molecular Weight654.64 g/mol
Exact Mass654.14
IUPAC Name[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[[2-(3-oxobutan-2-yloxy)phenyl]methylidene]ruthenium
SMILESCC(=O)C(C)Oc1ccccc1C=[Ru](Cl)(Cl)=C1N(c2c(C)cc(C)cc2C)CCN1c1c(C)cc(C)cc1C
InChIInChI=1S/C21H26N2.C11H12O2.2ClH.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;1-8-6-4-5-7-11(8)13-10(3)9(2)12;;;/h9-12H,7-8H2,1-6H3;1,4-7,10H,2-3H3;2*1H;/q;;;;+2/p-2
InChIKeyHWROXMUMAOVDMX-UHFFFAOYSA-L
XLogP7.62
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.64
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-(3-oxobutan-2-yloxy)phenyl]methylidene]ruthenium?
The IUPAC name of [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[[2-(3-oxobutan-2-yloxy)phenyl]methylidene]ruthenium (CID 117065475) is [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[[2-(3-oxobutan-2-yloxy)phenyl]methylidene]ruthenium.
What is the SMILES notation for [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[[2-(3-oxobutan-2-yloxy)phenyl]methylidene]ruthenium?
The canonical SMILES for [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[[2-(3-oxobutan-2-yloxy)phenyl]methylidene]ruthenium is CC(=O)C(C)Oc1ccccc1C=[Ru](Cl)(Cl)=C1N(c2c(C)cc(C)cc2C)CCN1c1c(C)cc(C)cc1C.
What is the InChIKey of [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[[2-(3-oxobutan-2-yloxy)phenyl]methylidene]ruthenium?
The InChIKey is HWROXMUMAOVDMX-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H26N2.C11H12O2.2ClH.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;1-8-6-4-5-7-11(8)13-10(3)9(2)12;;;/h9-12H,7-8H2,1-6H3;1,4-7,10H,2-3H3;2*1H;/q;;;;+2/p-2.
What are the key properties of [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[[2-(3-oxobutan-2-yloxy)phenyl]methylidene]ruthenium?
[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[[2-(3-oxobutan-2-yloxy)phenyl]methylidene]ruthenium has a molecular weight of 654.64 g/mol, XLogP of 7.62, 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-(3-oxobutan-2-yloxy)phenyl]methylidene]ruthenium is sourced from PubChem (CID 117065475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).