dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;(4S)-1-(2,6-diethylphenyl)-4-(3,5-dimethylphenyl)-2,2,4-trimethylpyrrolidin-5-ide

C35H46Cl2NORu- — CID 171726487

About dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;(4S)-1-(2,6-diethylphenyl)-4-(3,5-dimethylphenyl)-2,2,4-trimethylpyrrolidin-5-ide

dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;(4S)-1-(2,6-diethylphenyl)-4-(3,5-dimethylphenyl)-2,2,4-trimethylpyrrolidin-5-ide (PubChem CID 171726487) has the molecular formula C35H46Cl2NORu- and a molecular weight of 668.74 g/mol. Its IUPAC name is dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;(4S)-1-(2,6-diethylphenyl)-4-(3,5-dimethylphenyl)-2,2,4-trimethylpyrrolidin-5-ide.

Molecular Properties

• Compound Name: dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;(4S)-1-(2,6-diethylphenyl)-4-(3,5-dimethylphenyl)-2,2,4-trimethylpyrrolidin-5-ide
• PubChem CID: 171726487
• Molecular Formula: C35H46Cl2NORu-
• Molecular Weight: 668.74 g/mol
• Exact Mass: 668.20
• IUPAC Name: dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;(4S)-1-(2,6-diethylphenyl)-4-(3,5-dimethylphenyl)-2,2,4-trimethylpyrrolidin-5-ide
• SMILES: CC(C)Oc1ccccc1C=[Ru](Cl)Cl.CCc1cccc(CC)c1N1[CH-][C@](C)(c2cc(C)cc(C)c2)CC1(C)C
• InChI: InChI=1S/C25H34N.C10H12O.2ClH.Ru/c1-8-20-11-10-12-21(9-2)23(20)26-17-25(7,16-24(26,5)6)22-14-18(3)13-19(4)15-22;1-8(2)11-10-7-5-4-6-9(10)3;;;/h10-15,17H,8-9,16H2,1-7H3;3-8H,1-2H3;2*1H;/q-1;;;;+2/p-2/t25-;;;;/m1..../s1
• InChIKey: QCZYFARHGVVTKD-WKQODEDXSA-L
• XLogP: 10.09
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.74
LogP ≤ 5	10.09
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;(4S)-1-(2,6-diethylphenyl)-4-(3,5-dimethylphenyl)-2,2,4-trimethylpyrrolidin-5-ide?

The IUPAC name of dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;(4S)-1-(2,6-diethylphenyl)-4-(3,5-dimethylphenyl)-2,2,4-trimethylpyrrolidin-5-ide (CID 171726487) is dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;(4S)-1-(2,6-diethylphenyl)-4-(3,5-dimethylphenyl)-2,2,4-trimethylpyrrolidin-5-ide.

What is the SMILES notation for dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;(4S)-1-(2,6-diethylphenyl)-4-(3,5-dimethylphenyl)-2,2,4-trimethylpyrrolidin-5-ide?

The canonical SMILES for dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;(4S)-1-(2,6-diethylphenyl)-4-(3,5-dimethylphenyl)-2,2,4-trimethylpyrrolidin-5-ide is CC(C)Oc1ccccc1C=[Ru](Cl)Cl.CCc1cccc(CC)c1N1[CH-][C@](C)(c2cc(C)cc(C)c2)CC1(C)C.

What is the InChIKey of dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;(4S)-1-(2,6-diethylphenyl)-4-(3,5-dimethylphenyl)-2,2,4-trimethylpyrrolidin-5-ide?

The InChIKey is QCZYFARHGVVTKD-WKQODEDXSA-L. The full InChI is InChI=1S/C25H34N.C10H12O.2ClH.Ru/c1-8-20-11-10-12-21(9-2)23(20)26-17-25(7,16-24(26,5)6)22-14-18(3)13-19(4)15-22;1-8(2)11-10-7-5-4-6-9(10)3;;;/h10-15,17H,8-9,16H2,1-7H3;3-8H,1-2H3;2*1H;/q-1;;;;+2/p-2/t25-;;;;/m1..../s1.

What are the key properties of dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;(4S)-1-(2,6-diethylphenyl)-4-(3,5-dimethylphenyl)-2,2,4-trimethylpyrrolidin-5-ide?

dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;(4S)-1-(2,6-diethylphenyl)-4-(3,5-dimethylphenyl)-2,2,4-trimethylpyrrolidin-5-ide has a molecular weight of 668.74 g/mol, XLogP of 10.09, 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;(4S)-1-(2,6-diethylphenyl)-4-(3,5-dimethylphenyl)-2,2,4-trimethylpyrrolidin-5-ide is sourced from PubChem (CID 171726487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).