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

C31H40Cl4N2ORu — CID 87442592

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

[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;dihydrochloride (PubChem CID 87442592) has the molecular formula C31H40Cl4N2ORu and a molecular weight of 699.56 g/mol. Its IUPAC name is [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;dihydrochloride.

Molecular Properties

• Compound Name: [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;dihydrochloride
• PubChem CID: 87442592
• Molecular Formula: C31H40Cl4N2ORu
• Molecular Weight: 699.56 g/mol
• Exact Mass: 698.09
• IUPAC Name: [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;dihydrochloride
• SMILES: Cc1cc(C)c(N2CCN(c3c(C)cc(C)cc3C)C2=[Ru](Cl)(Cl)=Cc2ccccc2OC(C)C)c(C)c1.Cl.Cl
• InChI: InChI=1S/C21H26N2.C10H12O.4ClH.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(2)11-10-7-5-4-6-9(10)3;;;;;/h9-12H,7-8H2,1-6H3;3-8H,1-2H3;4*1H;/q;;;;;;+2/p-2
• InChIKey: YZAKBXLWFKXXMV-UHFFFAOYSA-L
• XLogP: 8.89
• TPSA: 15.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.56
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;dihydrochloride?

The IUPAC name of [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;dihydrochloride (CID 87442592) is [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;dihydrochloride.

What is the SMILES notation for [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;dihydrochloride?

The canonical SMILES for [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;dihydrochloride is Cc1cc(C)c(N2CCN(c3c(C)cc(C)cc3C)C2=[Ru](Cl)(Cl)=Cc2ccccc2OC(C)C)c(C)c1.Cl.Cl.

What is the InChIKey of [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;dihydrochloride?

The InChIKey is YZAKBXLWFKXXMV-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H26N2.C10H12O.4ClH.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(2)11-10-7-5-4-6-9(10)3;;;;;/h9-12H,7-8H2,1-6H3;3-8H,1-2H3;4*1H;/q;;;;;;+2/p-2.

What are the key properties of [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;dihydrochloride?

[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;dihydrochloride has a molecular weight of 699.56 g/mol, XLogP of 8.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;dihydrochloride is sourced from PubChem (CID 87442592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).