dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium;1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethylpyrrolidin-5-ide

C30H43Cl2N2O3Ru- — CID 153434951

About dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium;1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethylpyrrolidin-5-ide

dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium;1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethylpyrrolidin-5-ide (PubChem CID 153434951) has the molecular formula C30H43Cl2N2O3Ru- and a molecular weight of 651.66 g/mol. Its IUPAC name is dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium;1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethylpyrrolidin-5-ide.

Molecular Properties

• Compound Name: dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium;1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethylpyrrolidin-5-ide
• PubChem CID: 153434951
• Molecular Formula: C30H43Cl2N2O3Ru-
• Molecular Weight: 651.66 g/mol
• Exact Mass: 651.17
• IUPAC Name: dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium;1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethylpyrrolidin-5-ide
• SMILES: CC(C)Oc1ccc([N+](=O)[O-])cc1C=[Ru](Cl)Cl.CC(C)c1cccc(C(C)C)c1N1[CH-]C(C)(C)CC1(C)C
• InChI: InChI=1S/C20H32N.C10H11NO3.2ClH.Ru/c1-14(2)16-10-9-11-17(15(3)4)18(16)21-13-19(5,6)12-20(21,7)8;1-7(2)14-10-5-4-9(11(12)13)6-8(10)3;;;/h9-11,13-15H,12H2,1-8H3;3-7H,1-2H3;2*1H;/q-1;;;;+2/p-2
• InChIKey: URGIHAMOGPOMMY-UHFFFAOYSA-L
• XLogP: 9.57
• TPSA: 55.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.66
LogP ≤ 5	9.57
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;1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethylpyrrolidin-5-ide?

The IUPAC name of dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium;1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethylpyrrolidin-5-ide (CID 153434951) is dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium;1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethylpyrrolidin-5-ide.

What is the SMILES notation for dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium;1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethylpyrrolidin-5-ide?

The canonical SMILES for dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium;1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethylpyrrolidin-5-ide is CC(C)Oc1ccc([N+](=O)[O-])cc1C=[Ru](Cl)Cl.CC(C)c1cccc(C(C)C)c1N1[CH-]C(C)(C)CC1(C)C.

What is the InChIKey of dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium;1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethylpyrrolidin-5-ide?

The InChIKey is URGIHAMOGPOMMY-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H32N.C10H11NO3.2ClH.Ru/c1-14(2)16-10-9-11-17(15(3)4)18(16)21-13-19(5,6)12-20(21,7)8;1-7(2)14-10-5-4-9(11(12)13)6-8(10)3;;;/h9-11,13-15H,12H2,1-8H3;3-7H,1-2H3;2*1H;/q-1;;;;+2/p-2.

What are the key properties of dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium;1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethylpyrrolidin-5-ide?

dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium;1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethylpyrrolidin-5-ide has a molecular weight of 651.66 g/mol, XLogP of 9.57, 7 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;1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethylpyrrolidin-5-ide is sourced from PubChem (CID 153434951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).