1-benzyl-3-(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium

C29H35Cl2N2ORu- — CID 153489728

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

1-benzyl-3-(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium (PubChem CID 153489728) has the molecular formula C29H35Cl2N2ORu- and a molecular weight of 599.59 g/mol. Its IUPAC name is 1-benzyl-3-(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium.

Molecular Properties

• Compound Name: 1-benzyl-3-(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium
• PubChem CID: 153489728
• Molecular Formula: C29H35Cl2N2ORu-
• Molecular Weight: 599.59 g/mol
• Exact Mass: 599.12
• IUPAC Name: 1-benzyl-3-(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium
• SMILES: CC(C)Oc1ccccc1C=[Ru](Cl)Cl.Cc1cc(C)c(N2[CH-]N(Cc3ccccc3)CC2)c(C)c1
• InChI: InChI=1S/C19H23N2.C10H12O.2ClH.Ru/c1-15-11-16(2)19(17(3)12-15)21-10-9-20(14-21)13-18-7-5-4-6-8-18;1-8(2)11-10-7-5-4-6-9(10)3;;;/h4-8,11-12,14H,9-10,13H2,1-3H3;3-8H,1-2H3;2*1H;/q-1;;;;+2/p-2
• InChIKey: AAJRSGUIVRKLPS-UHFFFAOYSA-L
• XLogP: 7.60
• TPSA: 15.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.59
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-benzyl-3-(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium (CID 153489728) is 1-benzyl-3-(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium.

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

The canonical SMILES for 1-benzyl-3-(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium is CC(C)Oc1ccccc1C=[Ru](Cl)Cl.Cc1cc(C)c(N2[CH-]N(Cc3ccccc3)CC2)c(C)c1.

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

The InChIKey is AAJRSGUIVRKLPS-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H23N2.C10H12O.2ClH.Ru/c1-15-11-16(2)19(17(3)12-15)21-10-9-20(14-21)13-18-7-5-4-6-8-18;1-8(2)11-10-7-5-4-6-9(10)3;;;/h4-8,11-12,14H,9-10,13H2,1-3H3;3-8H,1-2H3;2*1H;/q-1;;;;+2/p-2.

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

1-benzyl-3-(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium has a molecular weight of 599.59 g/mol, XLogP of 7.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium is sourced from PubChem (CID 153489728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).