Dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;(4R)-4-(3,5-dimethylphenyl)-1-[2,6-di(propan-2-yl)phenyl]-2,2,4-trimethylpyrrolidin-5-ide

C₃₇H₅₀Cl₂NORu- — CID 171726507

About Dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;(4R)-4-(3,5-dimethylphenyl)-1-[2,6-di(propan-2-yl)phenyl]-2,2,4-trimethylpyrrolidin-5-ide

Dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;(4R)-4-(3,5-dimethylphenyl)-1-[2,6-di(propan-2-yl)phenyl]-2,2,4-trimethylpyrrolidin-5-ide (PubChem CID 171726507) has the molecular formula C₃₇H₅₀Cl₂NORu- and a molecular weight of 696.79 g/mol. Its IUPAC name is dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;(4R)-4-(3,5-dimethylphenyl)-1-[2,6-di(propan-2-yl)phenyl]-2,2,4-trimethylpyrrolidin-5-ide.

Molecular Properties

• Compound Name: Dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;(4R)-4-(3,5-dimethylphenyl)-1-[2,6-di(propan-2-yl)phenyl]-2,2,4-trimethylpyrrolidin-5-ide
• PubChem CID: 171726507
• Molecular Formula: C₃₇H₅₀Cl₂NORu-
• Molecular Weight: 696.79 g/mol
• Exact Mass: 696.23
• IUPAC Name: dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;(4R)-4-(3,5-dimethylphenyl)-1-[2,6-di(propan-2-yl)phenyl]-2,2,4-trimethylpyrrolidin-5-ide
• SMILES: CC(C)Oc1ccccc1C=[Ru](Cl)Cl.Cc1cc(C)cc([C@]2(C)[CH-]N(c3c(C(C)C)cccc3C(C)C)C(C)(C)C2)c1
• InChI: InChI=1S/C27H38N.C10H12O.2ClH.Ru/c1-18(2)23-11-10-12-24(19(3)4)25(23)28-17-27(9,16-26(28,7)8)22-14-20(5)13-21(6)15-22;1-8(2)11-10-7-5-4-6-9(10)3;;;/h10-15,17-19H,16H2,1-9H3;3-8H,1-2H3;2*1H;/q-1;;;;+2/p-2/t27-;;;;/m0..../s1
• InChIKey: HLLLWSVJZJJQKZ-RQDDLXGZSA-L
• XLogP: 11.21
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.79
LogP ≤ 5	11.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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;(4R)-4-(3,5-dimethylphenyl)-1-[2,6-di(propan-2-yl)phenyl]-2,2,4-trimethylpyrrolidin-5-ide?

The IUPAC name of Dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;(4R)-4-(3,5-dimethylphenyl)-1-[2,6-di(propan-2-yl)phenyl]-2,2,4-trimethylpyrrolidin-5-ide (CID 171726507) is dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;(4R)-4-(3,5-dimethylphenyl)-1-[2,6-di(propan-2-yl)phenyl]-2,2,4-trimethylpyrrolidin-5-ide.

What is the SMILES notation for Dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;(4R)-4-(3,5-dimethylphenyl)-1-[2,6-di(propan-2-yl)phenyl]-2,2,4-trimethylpyrrolidin-5-ide?

The canonical SMILES for Dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;(4R)-4-(3,5-dimethylphenyl)-1-[2,6-di(propan-2-yl)phenyl]-2,2,4-trimethylpyrrolidin-5-ide is CC(C)Oc1ccccc1C=[Ru](Cl)Cl.Cc1cc(C)cc([C@]2(C)[CH-]N(c3c(C(C)C)cccc3C(C)C)C(C)(C)C2)c1.

What is the InChIKey of Dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;(4R)-4-(3,5-dimethylphenyl)-1-[2,6-di(propan-2-yl)phenyl]-2,2,4-trimethylpyrrolidin-5-ide?

The InChIKey is HLLLWSVJZJJQKZ-RQDDLXGZSA-L. The full InChI is InChI=1S/C27H38N.C10H12O.2ClH.Ru/c1-18(2)23-11-10-12-24(19(3)4)25(23)28-17-27(9,16-26(28,7)8)22-14-20(5)13-21(6)15-22;1-8(2)11-10-7-5-4-6-9(10)3;;;/h10-15,17-19H,16H2,1-9H3;3-8H,1-2H3;2*1H;/q-1;;;;+2/p-2/t27-;;;;/m0..../s1.

What are the key properties of Dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;(4R)-4-(3,5-dimethylphenyl)-1-[2,6-di(propan-2-yl)phenyl]-2,2,4-trimethylpyrrolidin-5-ide?

Dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;(4R)-4-(3,5-dimethylphenyl)-1-[2,6-di(propan-2-yl)phenyl]-2,2,4-trimethylpyrrolidin-5-ide has a molecular weight of 696.79 g/mol, XLogP of 11.21, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;(4R)-4-(3,5-dimethylphenyl)-1-[2,6-di(propan-2-yl)phenyl]-2,2,4-trimethylpyrrolidin-5-ide is sourced from PubChem (CID 171726507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171726507 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.