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

C31H36Cl2N2O2Ru — CID 91827741

IUPAC[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[[2-(2-oxopropoxy)phenyl]methylidene]ruthenium
SMILESCC(=O)COc1ccccc1C=[Ru](Cl)(Cl)=C1N(c2c(C)cc(C)cc2C)CCN1c1c(C)cc(C)cc1C
InChIInChI=1S/C21H26N2.C10H10O2.2ClH.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;1-8-5-3-4-6-10(8)12-7-9(2)11;;;/h9-12H,7-8H2,1-6H3;1,3-6H,7H2,2H3;2*1H;/q;;;;+2/p-2
InChIKeyRVNJPEPUZHRSCV-UHFFFAOYSA-L
MW640.62 g/mol
LogP7.23
Rot. Bonds6

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

[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[[2-(2-oxopropoxy)phenyl]methylidene]ruthenium (PubChem CID 91827741) has the molecular formula C31H36Cl2N2O2Ru and a molecular weight of 640.62 g/mol. Its IUPAC name is [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[[2-(2-oxopropoxy)phenyl]methylidene]ruthenium.

Molecular Properties

Compound Name[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[[2-(2-oxopropoxy)phenyl]methylidene]ruthenium
PubChem CID91827741
Molecular FormulaC31H36Cl2N2O2Ru
Molecular Weight640.62 g/mol
Exact Mass640.12
IUPAC Name[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[[2-(2-oxopropoxy)phenyl]methylidene]ruthenium
SMILESCC(=O)COc1ccccc1C=[Ru](Cl)(Cl)=C1N(c2c(C)cc(C)cc2C)CCN1c1c(C)cc(C)cc1C
InChIInChI=1S/C21H26N2.C10H10O2.2ClH.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;1-8-5-3-4-6-10(8)12-7-9(2)11;;;/h9-12H,7-8H2,1-6H3;1,3-6H,7H2,2H3;2*1H;/q;;;;+2/p-2
InChIKeyRVNJPEPUZHRSCV-UHFFFAOYSA-L
XLogP7.23
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.62
LogP ≤ 57.23
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-(2-oxopropoxy)phenyl]methylidene]ruthenium?
The IUPAC name of [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[[2-(2-oxopropoxy)phenyl]methylidene]ruthenium (CID 91827741) is [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[[2-(2-oxopropoxy)phenyl]methylidene]ruthenium.
What is the SMILES notation for [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[[2-(2-oxopropoxy)phenyl]methylidene]ruthenium?
The canonical SMILES for [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[[2-(2-oxopropoxy)phenyl]methylidene]ruthenium is CC(=O)COc1ccccc1C=[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-(2-oxopropoxy)phenyl]methylidene]ruthenium?
The InChIKey is RVNJPEPUZHRSCV-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H26N2.C10H10O2.2ClH.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;1-8-5-3-4-6-10(8)12-7-9(2)11;;;/h9-12H,7-8H2,1-6H3;1,3-6H,7H2,2H3;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-oxopropoxy)phenyl]methylidene]ruthenium?
[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[[2-(2-oxopropoxy)phenyl]methylidene]ruthenium has a molecular weight of 640.62 g/mol, XLogP of 7.23, 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-oxopropoxy)phenyl]methylidene]ruthenium is sourced from PubChem (CID 91827741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).