dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;1-[(6R)-2,6-diethylcyclohexa-1,3-dien-1-yl]-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide

C33H44Cl2NORu- — CID 171726477

About dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;1-[(6R)-2,6-diethylcyclohexa-1,3-dien-1-yl]-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide

dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;1-[(6R)-2,6-diethylcyclohexa-1,3-dien-1-yl]-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide (PubChem CID 171726477) has the molecular formula C33H44Cl2NORu- and a molecular weight of 642.70 g/mol. Its IUPAC name is dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;1-[(6R)-2,6-diethylcyclohexa-1,3-dien-1-yl]-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide.

Molecular Properties

• Compound Name: dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;1-[(6R)-2,6-diethylcyclohexa-1,3-dien-1-yl]-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide
• PubChem CID: 171726477
• Molecular Formula: C33H44Cl2NORu-
• Molecular Weight: 642.70 g/mol
• Exact Mass: 642.18
• IUPAC Name: dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;1-[(6R)-2,6-diethylcyclohexa-1,3-dien-1-yl]-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide
• SMILES: CC(C)Oc1ccccc1C=[Ru](Cl)Cl.CCC1=C(N2[CH-]C(C)(c3ccccc3)CC2(C)C)[C@H](CC)CC=C1
• InChI: InChI=1S/C23H32N.C10H12O.2ClH.Ru/c1-6-18-12-11-13-19(7-2)21(18)24-17-23(5,16-22(24,3)4)20-14-9-8-10-15-20;1-8(2)11-10-7-5-4-6-9(10)3;;;/h8-12,14-15,17,19H,6-7,13,16H2,1-5H3;3-8H,1-2H3;2*1H;/q-1;;;;+2/p-2/t19-,23?;;;;/m1..../s1
• InChIKey: AIFISSIRKOTZIA-INYFNONCSA-L
• XLogP: 9.79
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.70
LogP ≤ 5	9.79
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;1-[(6R)-2,6-diethylcyclohexa-1,3-dien-1-yl]-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide?

The IUPAC name of dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;1-[(6R)-2,6-diethylcyclohexa-1,3-dien-1-yl]-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide (CID 171726477) is dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;1-[(6R)-2,6-diethylcyclohexa-1,3-dien-1-yl]-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide.

What is the SMILES notation for dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;1-[(6R)-2,6-diethylcyclohexa-1,3-dien-1-yl]-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide?

The canonical SMILES for dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;1-[(6R)-2,6-diethylcyclohexa-1,3-dien-1-yl]-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide is CC(C)Oc1ccccc1C=[Ru](Cl)Cl.CCC1=C(N2[CH-]C(C)(c3ccccc3)CC2(C)C)[C@H](CC)CC=C1.

What is the InChIKey of dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;1-[(6R)-2,6-diethylcyclohexa-1,3-dien-1-yl]-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide?

The InChIKey is AIFISSIRKOTZIA-INYFNONCSA-L. The full InChI is InChI=1S/C23H32N.C10H12O.2ClH.Ru/c1-6-18-12-11-13-19(7-2)21(18)24-17-23(5,16-22(24,3)4)20-14-9-8-10-15-20;1-8(2)11-10-7-5-4-6-9(10)3;;;/h8-12,14-15,17,19H,6-7,13,16H2,1-5H3;3-8H,1-2H3;2*1H;/q-1;;;;+2/p-2/t19-,23?;;;;/m1..../s1.

What are the key properties of dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;1-[(6R)-2,6-diethylcyclohexa-1,3-dien-1-yl]-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide?

dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;1-[(6R)-2,6-diethylcyclohexa-1,3-dien-1-yl]-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide has a molecular weight of 642.70 g/mol, XLogP of 9.79, 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;1-[(6R)-2,6-diethylcyclohexa-1,3-dien-1-yl]-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide is sourced from PubChem (CID 171726477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).