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

C33H43N3O3RuS — CID 87534737

IUPAC[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-[[5-(dimethylsulfamoyl)-2-propoxyphenyl]methylidene]ruthenium
SMILESCCCOc1ccc(S(=O)(=O)N(C)C)cc1C=[Ru]=C1N(c2c(C)cc(C)cc2C)CCN1c1c(C)cc(C)cc1C
InChIInChI=1S/C21H26N2.C12H17NO3S.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;1-5-8-16-12-7-6-11(9-10(12)2)17(14,15)13(3)4;/h9-12H,7-8H2,1-6H3;2,6-7,9H,5,8H2,1,3-4H3;
InChIKeyHGZCLRWDZQSTJW-UHFFFAOYSA-N
MW662.86 g/mol
LogP5.92
Rot. Bonds8

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

[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-[[5-(dimethylsulfamoyl)-2-propoxyphenyl]methylidene]ruthenium (PubChem CID 87534737) has the molecular formula C33H43N3O3RuS and a molecular weight of 662.86 g/mol. Its IUPAC name is [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-[[5-(dimethylsulfamoyl)-2-propoxyphenyl]methylidene]ruthenium.

Molecular Properties

Compound Name[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-[[5-(dimethylsulfamoyl)-2-propoxyphenyl]methylidene]ruthenium
PubChem CID87534737
Molecular FormulaC33H43N3O3RuS
Molecular Weight662.86 g/mol
Exact Mass663.21
IUPAC Name[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-[[5-(dimethylsulfamoyl)-2-propoxyphenyl]methylidene]ruthenium
SMILESCCCOc1ccc(S(=O)(=O)N(C)C)cc1C=[Ru]=C1N(c2c(C)cc(C)cc2C)CCN1c1c(C)cc(C)cc1C
InChIInChI=1S/C21H26N2.C12H17NO3S.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;1-5-8-16-12-7-6-11(9-10(12)2)17(14,15)13(3)4;/h9-12H,7-8H2,1-6H3;2,6-7,9H,5,8H2,1,3-4H3;
InChIKeyHGZCLRWDZQSTJW-UHFFFAOYSA-N
XLogP5.92
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.86
LogP ≤ 55.92
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]-[[5-(dimethylsulfamoyl)-2-propoxyphenyl]methylidene]ruthenium?
The IUPAC name of [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-[[5-(dimethylsulfamoyl)-2-propoxyphenyl]methylidene]ruthenium (CID 87534737) is [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-[[5-(dimethylsulfamoyl)-2-propoxyphenyl]methylidene]ruthenium.
What is the SMILES notation for [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-[[5-(dimethylsulfamoyl)-2-propoxyphenyl]methylidene]ruthenium?
The canonical SMILES for [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-[[5-(dimethylsulfamoyl)-2-propoxyphenyl]methylidene]ruthenium is CCCOc1ccc(S(=O)(=O)N(C)C)cc1C=[Ru]=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]-[[5-(dimethylsulfamoyl)-2-propoxyphenyl]methylidene]ruthenium?
The InChIKey is HGZCLRWDZQSTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2.C12H17NO3S.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;1-5-8-16-12-7-6-11(9-10(12)2)17(14,15)13(3)4;/h9-12H,7-8H2,1-6H3;2,6-7,9H,5,8H2,1,3-4H3;.
What are the key properties of [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-[[5-(dimethylsulfamoyl)-2-propoxyphenyl]methylidene]ruthenium?
[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-[[5-(dimethylsulfamoyl)-2-propoxyphenyl]methylidene]ruthenium has a molecular weight of 662.86 g/mol, XLogP of 5.92, 8 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]-[[5-(dimethylsulfamoyl)-2-propoxyphenyl]methylidene]ruthenium is sourced from PubChem (CID 87534737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).