dichloro-[[5-fluoro-2-[(2-methyloxonioanilino)methyl]phenyl]methylidene]ruthenium;1-methylsulfanyl-3-(2,4,6-trimethylphenyl)imidazolidin-2-ide

C28H34Cl2FN3ORuS — CID 153290807

About dichloro-[[5-fluoro-2-[(2-methyloxonioanilino)methyl]phenyl]methylidene]ruthenium;1-methylsulfanyl-3-(2,4,6-trimethylphenyl)imidazolidin-2-ide

dichloro-[[5-fluoro-2-[(2-methyloxonioanilino)methyl]phenyl]methylidene]ruthenium;1-methylsulfanyl-3-(2,4,6-trimethylphenyl)imidazolidin-2-ide (PubChem CID 153290807) has the molecular formula C28H34Cl2FN3ORuS and a molecular weight of 651.64 g/mol. Its IUPAC name is dichloro-[[5-fluoro-2-[(2-methyloxonioanilino)methyl]phenyl]methylidene]ruthenium;1-methylsulfanyl-3-(2,4,6-trimethylphenyl)imidazolidin-2-ide.

Molecular Properties

• Compound Name: dichloro-[[5-fluoro-2-[(2-methyloxonioanilino)methyl]phenyl]methylidene]ruthenium;1-methylsulfanyl-3-(2,4,6-trimethylphenyl)imidazolidin-2-ide
• PubChem CID: 153290807
• Molecular Formula: C28H34Cl2FN3ORuS
• Molecular Weight: 651.64 g/mol
• Exact Mass: 651.08
• IUPAC Name: dichloro-[[5-fluoro-2-[(2-methyloxonioanilino)methyl]phenyl]methylidene]ruthenium;1-methylsulfanyl-3-(2,4,6-trimethylphenyl)imidazolidin-2-ide
• SMILES: CSN1[CH-]N(c2c(C)cc(C)cc2C)CC1.C[OH+]c1ccccc1NCc1ccc(F)cc1C=[Ru](Cl)Cl
• InChI: InChI=1S/C15H14FNO.C13H19N2S.2ClH.Ru/c1-11-9-13(16)8-7-12(11)10-17-14-5-3-4-6-15(14)18-2;1-10-7-11(2)13(12(3)8-10)14-5-6-15(9-14)16-4;;;/h1,3-9,17H,10H2,2H3;7-9H,5-6H2,1-4H3;2*1H;/q;-1;;;+2/p-1
• InChIKey: KCXGUZATEBCDIQ-UHFFFAOYSA-M
• XLogP: 7.52
• TPSA: 31.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.64
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dichloro-[[5-fluoro-2-[(2-methyloxonioanilino)methyl]phenyl]methylidene]ruthenium;1-methylsulfanyl-3-(2,4,6-trimethylphenyl)imidazolidin-2-ide?

The IUPAC name of dichloro-[[5-fluoro-2-[(2-methyloxonioanilino)methyl]phenyl]methylidene]ruthenium;1-methylsulfanyl-3-(2,4,6-trimethylphenyl)imidazolidin-2-ide (CID 153290807) is dichloro-[[5-fluoro-2-[(2-methyloxonioanilino)methyl]phenyl]methylidene]ruthenium;1-methylsulfanyl-3-(2,4,6-trimethylphenyl)imidazolidin-2-ide.

What is the SMILES notation for dichloro-[[5-fluoro-2-[(2-methyloxonioanilino)methyl]phenyl]methylidene]ruthenium;1-methylsulfanyl-3-(2,4,6-trimethylphenyl)imidazolidin-2-ide?

The canonical SMILES for dichloro-[[5-fluoro-2-[(2-methyloxonioanilino)methyl]phenyl]methylidene]ruthenium;1-methylsulfanyl-3-(2,4,6-trimethylphenyl)imidazolidin-2-ide is CSN1[CH-]N(c2c(C)cc(C)cc2C)CC1.C[OH+]c1ccccc1NCc1ccc(F)cc1C=[Ru](Cl)Cl.

What is the InChIKey of dichloro-[[5-fluoro-2-[(2-methyloxonioanilino)methyl]phenyl]methylidene]ruthenium;1-methylsulfanyl-3-(2,4,6-trimethylphenyl)imidazolidin-2-ide?

The InChIKey is KCXGUZATEBCDIQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H14FNO.C13H19N2S.2ClH.Ru/c1-11-9-13(16)8-7-12(11)10-17-14-5-3-4-6-15(14)18-2;1-10-7-11(2)13(12(3)8-10)14-5-6-15(9-14)16-4;;;/h1,3-9,17H,10H2,2H3;7-9H,5-6H2,1-4H3;2*1H;/q;-1;;;+2/p-1.

What are the key properties of dichloro-[[5-fluoro-2-[(2-methyloxonioanilino)methyl]phenyl]methylidene]ruthenium;1-methylsulfanyl-3-(2,4,6-trimethylphenyl)imidazolidin-2-ide?

dichloro-[[5-fluoro-2-[(2-methyloxonioanilino)methyl]phenyl]methylidene]ruthenium;1-methylsulfanyl-3-(2,4,6-trimethylphenyl)imidazolidin-2-ide has a molecular weight of 651.64 g/mol, XLogP of 7.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for dichloro-[[5-fluoro-2-[(2-methyloxonioanilino)methyl]phenyl]methylidene]ruthenium;1-methylsulfanyl-3-(2,4,6-trimethylphenyl)imidazolidin-2-ide is sourced from PubChem (CID 153290807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).