dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;1-(3,5-dimethyl-1-adamantyl)-3-(2,4,6-trimethylphenyl)imidazolidin-2-ide

C34H47Cl2N2ORu- — CID 140638313

About dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;1-(3,5-dimethyl-1-adamantyl)-3-(2,4,6-trimethylphenyl)imidazolidin-2-ide

dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;1-(3,5-dimethyl-1-adamantyl)-3-(2,4,6-trimethylphenyl)imidazolidin-2-ide (PubChem CID 140638313) has the molecular formula C34H47Cl2N2ORu- and a molecular weight of 671.74 g/mol. Its IUPAC name is dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;1-(3,5-dimethyl-1-adamantyl)-3-(2,4,6-trimethylphenyl)imidazolidin-2-ide.

Molecular Properties

• Compound Name: dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;1-(3,5-dimethyl-1-adamantyl)-3-(2,4,6-trimethylphenyl)imidazolidin-2-ide
• PubChem CID: 140638313
• Molecular Formula: C34H47Cl2N2ORu-
• Molecular Weight: 671.74 g/mol
• Exact Mass: 671.21
• IUPAC Name: dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;1-(3,5-dimethyl-1-adamantyl)-3-(2,4,6-trimethylphenyl)imidazolidin-2-ide
• SMILES: CC(C)Oc1ccccc1C=[Ru](Cl)Cl.Cc1cc(C)c(N2[CH-]N(C34CC5CC(C)(CC(C)(C5)C3)C4)CC2)c(C)c1
• InChI: InChI=1S/C24H35N2.C10H12O.2ClH.Ru/c1-17-8-18(2)21(19(3)9-17)25-6-7-26(16-25)24-12-20-10-22(4,14-24)13-23(5,11-20)15-24;1-8(2)11-10-7-5-4-6-9(10)3;;;/h8-9,16,20H,6-7,10-15H2,1-5H3;3-8H,1-2H3;2*1H;/q-1;;;;+2/p-2
• InChIKey: RNYQNKPLLBYPQS-UHFFFAOYSA-L
• XLogP: 9.15
• TPSA: 15.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.74
LogP ≤ 5	9.15
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 dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;1-(3,5-dimethyl-1-adamantyl)-3-(2,4,6-trimethylphenyl)imidazolidin-2-ide?

The IUPAC name of dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;1-(3,5-dimethyl-1-adamantyl)-3-(2,4,6-trimethylphenyl)imidazolidin-2-ide (CID 140638313) is dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;1-(3,5-dimethyl-1-adamantyl)-3-(2,4,6-trimethylphenyl)imidazolidin-2-ide.

What is the SMILES notation for dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;1-(3,5-dimethyl-1-adamantyl)-3-(2,4,6-trimethylphenyl)imidazolidin-2-ide?

The canonical SMILES for dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;1-(3,5-dimethyl-1-adamantyl)-3-(2,4,6-trimethylphenyl)imidazolidin-2-ide is CC(C)Oc1ccccc1C=[Ru](Cl)Cl.Cc1cc(C)c(N2[CH-]N(C34CC5CC(C)(CC(C)(C5)C3)C4)CC2)c(C)c1.

What is the InChIKey of dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;1-(3,5-dimethyl-1-adamantyl)-3-(2,4,6-trimethylphenyl)imidazolidin-2-ide?

The InChIKey is RNYQNKPLLBYPQS-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H35N2.C10H12O.2ClH.Ru/c1-17-8-18(2)21(19(3)9-17)25-6-7-26(16-25)24-12-20-10-22(4,14-24)13-23(5,11-20)15-24;1-8(2)11-10-7-5-4-6-9(10)3;;;/h8-9,16,20H,6-7,10-15H2,1-5H3;3-8H,1-2H3;2*1H;/q-1;;;;+2/p-2.

What are the key properties of dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;1-(3,5-dimethyl-1-adamantyl)-3-(2,4,6-trimethylphenyl)imidazolidin-2-ide?

dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;1-(3,5-dimethyl-1-adamantyl)-3-(2,4,6-trimethylphenyl)imidazolidin-2-ide has a molecular weight of 671.74 g/mol, XLogP of 9.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;1-(3,5-dimethyl-1-adamantyl)-3-(2,4,6-trimethylphenyl)imidazolidin-2-ide is sourced from PubChem (CID 140638313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).