(2-propan-2-yloxyphenyl)methylideneruthenium(1+);2,2,4-trimethyl-4-phenyl-1-(2,4,6-trimethylphenyl)pyrrolidin-5-ide;chloride

C32H40ClNORu- — CID 86282239

About (2-propan-2-yloxyphenyl)methylideneruthenium(1+);2,2,4-trimethyl-4-phenyl-1-(2,4,6-trimethylphenyl)pyrrolidin-5-ide;chloride

(2-propan-2-yloxyphenyl)methylideneruthenium(1+);2,2,4-trimethyl-4-phenyl-1-(2,4,6-trimethylphenyl)pyrrolidin-5-ide;chloride (PubChem CID 86282239) has the molecular formula C32H40ClNORu- and a molecular weight of 591.20 g/mol. Its IUPAC name is (2-propan-2-yloxyphenyl)methylideneruthenium(1+);2,2,4-trimethyl-4-phenyl-1-(2,4,6-trimethylphenyl)pyrrolidin-5-ide;chloride.

Molecular Properties

• Compound Name: (2-propan-2-yloxyphenyl)methylideneruthenium(1+);2,2,4-trimethyl-4-phenyl-1-(2,4,6-trimethylphenyl)pyrrolidin-5-ide;chloride
• PubChem CID: 86282239
• Molecular Formula: C32H40ClNORu-
• Molecular Weight: 591.20 g/mol
• Exact Mass: 591.18
• IUPAC Name: (2-propan-2-yloxyphenyl)methylideneruthenium(1+);2,2,4-trimethyl-4-phenyl-1-(2,4,6-trimethylphenyl)pyrrolidin-5-ide;chloride
• SMILES: CC(C)Oc1ccccc1C=[Ru+].Cc1cc(C)c(N2[CH-]C(C)(c3ccccc3)CC2(C)C)c(C)c1.[Cl-]
• InChI: InChI=1S/C22H28N.C10H12O.ClH.Ru/c1-16-12-17(2)20(18(3)13-16)23-15-22(6,14-21(23,4)5)19-10-8-7-9-11-19;1-8(2)11-10-7-5-4-6-9(10)3;;/h7-13,15H,14H2,1-6H3;3-8H,1-2H3;1H;/q-1;;;+1/p-1
• InChIKey: ZVNPCCJMRBDZKO-UHFFFAOYSA-M
• XLogP: 4.90
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.20
LogP ≤ 5	4.90
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 (2-propan-2-yloxyphenyl)methylideneruthenium(1+);2,2,4-trimethyl-4-phenyl-1-(2,4,6-trimethylphenyl)pyrrolidin-5-ide;chloride?

The IUPAC name of (2-propan-2-yloxyphenyl)methylideneruthenium(1+);2,2,4-trimethyl-4-phenyl-1-(2,4,6-trimethylphenyl)pyrrolidin-5-ide;chloride (CID 86282239) is (2-propan-2-yloxyphenyl)methylideneruthenium(1+);2,2,4-trimethyl-4-phenyl-1-(2,4,6-trimethylphenyl)pyrrolidin-5-ide;chloride.

What is the SMILES notation for (2-propan-2-yloxyphenyl)methylideneruthenium(1+);2,2,4-trimethyl-4-phenyl-1-(2,4,6-trimethylphenyl)pyrrolidin-5-ide;chloride?

The canonical SMILES for (2-propan-2-yloxyphenyl)methylideneruthenium(1+);2,2,4-trimethyl-4-phenyl-1-(2,4,6-trimethylphenyl)pyrrolidin-5-ide;chloride is CC(C)Oc1ccccc1C=[Ru+].Cc1cc(C)c(N2[CH-]C(C)(c3ccccc3)CC2(C)C)c(C)c1.[Cl-].

What is the InChIKey of (2-propan-2-yloxyphenyl)methylideneruthenium(1+);2,2,4-trimethyl-4-phenyl-1-(2,4,6-trimethylphenyl)pyrrolidin-5-ide;chloride?

The InChIKey is ZVNPCCJMRBDZKO-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H28N.C10H12O.ClH.Ru/c1-16-12-17(2)20(18(3)13-16)23-15-22(6,14-21(23,4)5)19-10-8-7-9-11-19;1-8(2)11-10-7-5-4-6-9(10)3;;/h7-13,15H,14H2,1-6H3;3-8H,1-2H3;1H;/q-1;;;+1/p-1.

What are the key properties of (2-propan-2-yloxyphenyl)methylideneruthenium(1+);2,2,4-trimethyl-4-phenyl-1-(2,4,6-trimethylphenyl)pyrrolidin-5-ide;chloride?

(2-propan-2-yloxyphenyl)methylideneruthenium(1+);2,2,4-trimethyl-4-phenyl-1-(2,4,6-trimethylphenyl)pyrrolidin-5-ide;chloride has a molecular weight of 591.20 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2-propan-2-yloxyphenyl)methylideneruthenium(1+);2,2,4-trimethyl-4-phenyl-1-(2,4,6-trimethylphenyl)pyrrolidin-5-ide;chloride is sourced from PubChem (CID 86282239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).