[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[[5-(dimethylsulfamoyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium

C33H43Cl2N3O3RuS — CID 59856477

IUPAC[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[[5-(dimethylsulfamoyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium
SMILESCc1cc(C)c(N2CCN(c3c(C)cc(C)cc3C)C2=[Ru](Cl)(Cl)=Cc2cc(S(=O)(=O)N(C)C)ccc2OC(C)C)c(C)c1
InChIInChI=1S/C21H26N2.C12H17NO3S.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;1-9(2)16-12-7-6-11(8-10(12)3)17(14,15)13(4)5;;;/h9-12H,7-8H2,1-6H3;3,6-9H,1-2,4-5H3;2*1H;/q;;;;+2/p-2
InChIKeyOXLURKCRXVAJQS-UHFFFAOYSA-L
MW733.77 g/mol
LogP7.30
Rot. Bonds7

About [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[[5-(dimethylsulfamoyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium

[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[[5-(dimethylsulfamoyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium (PubChem CID 59856477) has the molecular formula C33H43Cl2N3O3RuS and a molecular weight of 733.77 g/mol. Its IUPAC name is [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[[5-(dimethylsulfamoyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium.

Molecular Properties

Compound Name[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[[5-(dimethylsulfamoyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium
PubChem CID59856477
Molecular FormulaC33H43Cl2N3O3RuS
Molecular Weight733.77 g/mol
Exact Mass733.14
IUPAC Name[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[[5-(dimethylsulfamoyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium
SMILESCc1cc(C)c(N2CCN(c3c(C)cc(C)cc3C)C2=[Ru](Cl)(Cl)=Cc2cc(S(=O)(=O)N(C)C)ccc2OC(C)C)c(C)c1
InChIInChI=1S/C21H26N2.C12H17NO3S.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;1-9(2)16-12-7-6-11(8-10(12)3)17(14,15)13(4)5;;;/h9-12H,7-8H2,1-6H3;3,6-9H,1-2,4-5H3;2*1H;/q;;;;+2/p-2
InChIKeyOXLURKCRXVAJQS-UHFFFAOYSA-L
XLogP7.30
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.77
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[[5-(dimethylsulfamoyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium?
The IUPAC name of [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[[5-(dimethylsulfamoyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium (CID 59856477) is [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[[5-(dimethylsulfamoyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium.
What is the SMILES notation for [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[[5-(dimethylsulfamoyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium?
The canonical SMILES for [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[[5-(dimethylsulfamoyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium is Cc1cc(C)c(N2CCN(c3c(C)cc(C)cc3C)C2=[Ru](Cl)(Cl)=Cc2cc(S(=O)(=O)N(C)C)ccc2OC(C)C)c(C)c1.
What is the InChIKey of [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[[5-(dimethylsulfamoyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium?
The InChIKey is OXLURKCRXVAJQS-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H26N2.C12H17NO3S.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;1-9(2)16-12-7-6-11(8-10(12)3)17(14,15)13(4)5;;;/h9-12H,7-8H2,1-6H3;3,6-9H,1-2,4-5H3;2*1H;/q;;;;+2/p-2.
What are the key properties of [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[[5-(dimethylsulfamoyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium?
[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[[5-(dimethylsulfamoyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium has a molecular weight of 733.77 g/mol, XLogP of 7.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[[5-(dimethylsulfamoyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium is sourced from PubChem (CID 59856477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).