1-(3,5-ditert-butylphenyl)-3-(3,5-dimethylphenyl)imidazolidin-2-ide;dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium

C35H48Cl2N2ORu — CID 59566366

About 1-(3,5-ditert-butylphenyl)-3-(3,5-dimethylphenyl)imidazolidin-2-ide;dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium

1-(3,5-ditert-butylphenyl)-3-(3,5-dimethylphenyl)imidazolidin-2-ide;dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium (PubChem CID 59566366) has the molecular formula C35H48Cl2N2ORu and a molecular weight of 684.76 g/mol. Its IUPAC name is 1-(3,5-ditert-butylphenyl)-3-(3,5-dimethylphenyl)imidazolidin-2-ide;dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium.

Molecular Properties

• Compound Name: 1-(3,5-ditert-butylphenyl)-3-(3,5-dimethylphenyl)imidazolidin-2-ide;dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium
• PubChem CID: 59566366
• Molecular Formula: C35H48Cl2N2ORu
• Molecular Weight: 684.76 g/mol
• Exact Mass: 684.22
• IUPAC Name: 1-(3,5-ditert-butylphenyl)-3-(3,5-dimethylphenyl)imidazolidin-2-ide;dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium
• SMILES: CC(C)[OH+]c1ccccc1C=[Ru](Cl)Cl.Cc1cc(C)cc(N2[CH-]N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)CC2)c1
• InChI: InChI=1S/C25H35N2.C10H12O.2ClH.Ru/c1-18-11-19(2)13-22(12-18)26-9-10-27(17-26)23-15-20(24(3,4)5)14-21(16-23)25(6,7)8;1-8(2)11-10-7-5-4-6-9(10)3;;;/h11-17H,9-10H2,1-8H3;3-8H,1-2H3;2*1H;/q-1;;;;+2/p-1
• InChIKey: ULHUFXMDABVYRH-UHFFFAOYSA-M
• XLogP: 9.76
• TPSA: 19.28 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.76
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-ditert-butylphenyl)-3-(3,5-dimethylphenyl)imidazolidin-2-ide;dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium?

The IUPAC name of 1-(3,5-ditert-butylphenyl)-3-(3,5-dimethylphenyl)imidazolidin-2-ide;dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium (CID 59566366) is 1-(3,5-ditert-butylphenyl)-3-(3,5-dimethylphenyl)imidazolidin-2-ide;dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium.

What is the SMILES notation for 1-(3,5-ditert-butylphenyl)-3-(3,5-dimethylphenyl)imidazolidin-2-ide;dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium?

The canonical SMILES for 1-(3,5-ditert-butylphenyl)-3-(3,5-dimethylphenyl)imidazolidin-2-ide;dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium is CC(C)[OH+]c1ccccc1C=[Ru](Cl)Cl.Cc1cc(C)cc(N2[CH-]N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)CC2)c1.

What is the InChIKey of 1-(3,5-ditert-butylphenyl)-3-(3,5-dimethylphenyl)imidazolidin-2-ide;dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium?

The InChIKey is ULHUFXMDABVYRH-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H35N2.C10H12O.2ClH.Ru/c1-18-11-19(2)13-22(12-18)26-9-10-27(17-26)23-15-20(24(3,4)5)14-21(16-23)25(6,7)8;1-8(2)11-10-7-5-4-6-9(10)3;;;/h11-17H,9-10H2,1-8H3;3-8H,1-2H3;2*1H;/q-1;;;;+2/p-1.

What are the key properties of 1-(3,5-ditert-butylphenyl)-3-(3,5-dimethylphenyl)imidazolidin-2-ide;dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium?

1-(3,5-ditert-butylphenyl)-3-(3,5-dimethylphenyl)imidazolidin-2-ide;dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium has a molecular weight of 684.76 g/mol, XLogP of 9.76, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-ditert-butylphenyl)-3-(3,5-dimethylphenyl)imidazolidin-2-ide;dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium is sourced from PubChem (CID 59566366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).