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

C32H43Cl2N2ORu- — CID 134945015

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

1-(1-adamantyl)-3-(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium (PubChem CID 134945015) has the molecular formula C32H43Cl2N2ORu- and a molecular weight of 643.69 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium.

Molecular Properties

• Compound Name: 1-(1-adamantyl)-3-(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium
• PubChem CID: 134945015
• Molecular Formula: C32H43Cl2N2ORu-
• Molecular Weight: 643.69 g/mol
• Exact Mass: 643.18
• IUPAC Name: 1-(1-adamantyl)-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(C34CC5CC(CC(C5)C3)C4)CC2)c(C)c1
• InChI: InChI=1S/C22H31N2.C10H12O.2ClH.Ru/c1-15-6-16(2)21(17(3)7-15)23-4-5-24(14-23)22-11-18-8-19(12-22)10-20(9-18)13-22;1-8(2)11-10-7-5-4-6-9(10)3;;;/h6-7,14,18-20H,4-5,8-13H2,1-3H3;3-8H,1-2H3;2*1H;/q-1;;;;+2/p-2
• InChIKey: JMMUTYUPWXIIKE-UHFFFAOYSA-L
• XLogP: 8.37
• TPSA: 15.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.69
LogP ≤ 5	8.37
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-(1-adamantyl)-3-(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium?

The IUPAC name of 1-(1-adamantyl)-3-(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium (CID 134945015) is 1-(1-adamantyl)-3-(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium.

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

The canonical SMILES for 1-(1-adamantyl)-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(C34CC5CC(CC(C5)C3)C4)CC2)c(C)c1.

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

The InChIKey is JMMUTYUPWXIIKE-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H31N2.C10H12O.2ClH.Ru/c1-15-6-16(2)21(17(3)7-15)23-4-5-24(14-23)22-11-18-8-19(12-22)10-20(9-18)13-22;1-8(2)11-10-7-5-4-6-9(10)3;;;/h6-7,14,18-20H,4-5,8-13H2,1-3H3;3-8H,1-2H3;2*1H;/q-1;;;;+2/p-2.

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

1-(1-adamantyl)-3-(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium has a molecular weight of 643.69 g/mol, XLogP of 8.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-adamantyl)-3-(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium is sourced from PubChem (CID 134945015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).