dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium;(4S)-1-(2,6-diethylphenyl)-2,2,4-trimethyl-4-naphthalen-2-ylpyrrolidin-5-ide

C37H43Cl2N2O3Ru- — CID 171726508

About dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium;(4S)-1-(2,6-diethylphenyl)-2,2,4-trimethyl-4-naphthalen-2-ylpyrrolidin-5-ide

dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium;(4S)-1-(2,6-diethylphenyl)-2,2,4-trimethyl-4-naphthalen-2-ylpyrrolidin-5-ide (PubChem CID 171726508) has the molecular formula C37H43Cl2N2O3Ru- and a molecular weight of 735.74 g/mol. Its IUPAC name is dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium;(4S)-1-(2,6-diethylphenyl)-2,2,4-trimethyl-4-naphthalen-2-ylpyrrolidin-5-ide.

Molecular Properties

• Compound Name: dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium;(4S)-1-(2,6-diethylphenyl)-2,2,4-trimethyl-4-naphthalen-2-ylpyrrolidin-5-ide
• PubChem CID: 171726508
• Molecular Formula: C37H43Cl2N2O3Ru-
• Molecular Weight: 735.74 g/mol
• Exact Mass: 735.17
• IUPAC Name: dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium;(4S)-1-(2,6-diethylphenyl)-2,2,4-trimethyl-4-naphthalen-2-ylpyrrolidin-5-ide
• SMILES: CC(C)Oc1ccc([N+](=O)[O-])cc1C=[Ru](Cl)Cl.CCc1cccc(CC)c1N1[CH-][C@](C)(c2ccc3ccccc3c2)CC1(C)C
• InChI: InChI=1S/C27H32N.C10H11NO3.2ClH.Ru/c1-6-20-13-10-14-21(7-2)25(20)28-19-27(5,18-26(28,3)4)24-16-15-22-11-8-9-12-23(22)17-24;1-7(2)14-10-5-4-9(11(12)13)6-8(10)3;;;/h8-17,19H,6-7,18H2,1-5H3;3-7H,1-2H3;2*1H;/q-1;;;;+2/p-2/t27-;;;;/m1..../s1
• InChIKey: RZODLKRVUAWZGG-HCFFZXORSA-L
• XLogP: 10.53
• TPSA: 55.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.74
LogP ≤ 5	10.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium;(4S)-1-(2,6-diethylphenyl)-2,2,4-trimethyl-4-naphthalen-2-ylpyrrolidin-5-ide?

The IUPAC name of dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium;(4S)-1-(2,6-diethylphenyl)-2,2,4-trimethyl-4-naphthalen-2-ylpyrrolidin-5-ide (CID 171726508) is dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium;(4S)-1-(2,6-diethylphenyl)-2,2,4-trimethyl-4-naphthalen-2-ylpyrrolidin-5-ide.

What is the SMILES notation for dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium;(4S)-1-(2,6-diethylphenyl)-2,2,4-trimethyl-4-naphthalen-2-ylpyrrolidin-5-ide?

The canonical SMILES for dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium;(4S)-1-(2,6-diethylphenyl)-2,2,4-trimethyl-4-naphthalen-2-ylpyrrolidin-5-ide is CC(C)Oc1ccc([N+](=O)[O-])cc1C=[Ru](Cl)Cl.CCc1cccc(CC)c1N1[CH-][C@](C)(c2ccc3ccccc3c2)CC1(C)C.

What is the InChIKey of dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium;(4S)-1-(2,6-diethylphenyl)-2,2,4-trimethyl-4-naphthalen-2-ylpyrrolidin-5-ide?

The InChIKey is RZODLKRVUAWZGG-HCFFZXORSA-L. The full InChI is InChI=1S/C27H32N.C10H11NO3.2ClH.Ru/c1-6-20-13-10-14-21(7-2)25(20)28-19-27(5,18-26(28,3)4)24-16-15-22-11-8-9-12-23(22)17-24;1-7(2)14-10-5-4-9(11(12)13)6-8(10)3;;;/h8-17,19H,6-7,18H2,1-5H3;3-7H,1-2H3;2*1H;/q-1;;;;+2/p-2/t27-;;;;/m1..../s1.

What are the key properties of dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium;(4S)-1-(2,6-diethylphenyl)-2,2,4-trimethyl-4-naphthalen-2-ylpyrrolidin-5-ide?

dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium;(4S)-1-(2,6-diethylphenyl)-2,2,4-trimethyl-4-naphthalen-2-ylpyrrolidin-5-ide has a molecular weight of 735.74 g/mol, XLogP of 10.53, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium;(4S)-1-(2,6-diethylphenyl)-2,2,4-trimethyl-4-naphthalen-2-ylpyrrolidin-5-ide is sourced from PubChem (CID 171726508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).