(2-azanidyl-1,2-diphenylethyl)-[(3-fluorophenyl)methylsulfonyl]azanide;chlororuthenium(3+);1,3,5,7-tetramethylcyclohepta-1,3,5-triene

C32H34ClFN2O2RuS — CID 163962122

About (2-azanidyl-1,2-diphenylethyl)-[(3-fluorophenyl)methylsulfonyl]azanide;chlororuthenium(3+);1,3,5,7-tetramethylcyclohepta-1,3,5-triene

(2-azanidyl-1,2-diphenylethyl)-[(3-fluorophenyl)methylsulfonyl]azanide;chlororuthenium(3+);1,3,5,7-tetramethylcyclohepta-1,3,5-triene (PubChem CID 163962122) has the molecular formula C32H34ClFN2O2RuS and a molecular weight of 666.22 g/mol. Its IUPAC name is (2-azanidyl-1,2-diphenylethyl)-[(3-fluorophenyl)methylsulfonyl]azanide;chlororuthenium(3+);1,3,5,7-tetramethylcyclohepta-1,3,5-triene.

Molecular Properties

• Compound Name: (2-azanidyl-1,2-diphenylethyl)-[(3-fluorophenyl)methylsulfonyl]azanide;chlororuthenium(3+);1,3,5,7-tetramethylcyclohepta-1,3,5-triene
• PubChem CID: 163962122
• Molecular Formula: C32H34ClFN2O2RuS
• Molecular Weight: 666.22 g/mol
• Exact Mass: 666.11
• IUPAC Name: (2-azanidyl-1,2-diphenylethyl)-[(3-fluorophenyl)methylsulfonyl]azanide;chlororuthenium(3+);1,3,5,7-tetramethylcyclohepta-1,3,5-triene
• SMILES: CC1=CC(C)=C[C-](C)C(C)=C1.Cl[Ru+3].[NH-]C(c1ccccc1)C([N-]S(=O)(=O)Cc1cccc(F)c1)c1ccccc1
• InChI: InChI=1S/C21H19FN2O2S.C11H15.ClH.Ru/c22-19-13-7-8-16(14-19)15-27(25,26)24-21(18-11-5-2-6-12-18)20(23)17-9-3-1-4-10-17;1-8-5-9(2)7-11(4)10(3)6-8;;/h1-14,20-21,23H,15H2;5-7H,1-4H3;1H;/q-2;-1;;+4/p-1
• InChIKey: UYIZVVLVFNJJIK-UHFFFAOYSA-M
• XLogP: 9.68
• TPSA: 72.04 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.22
LogP ≤ 5	9.68
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 (2-azanidyl-1,2-diphenylethyl)-[(3-fluorophenyl)methylsulfonyl]azanide;chlororuthenium(3+);1,3,5,7-tetramethylcyclohepta-1,3,5-triene?

The IUPAC name of (2-azanidyl-1,2-diphenylethyl)-[(3-fluorophenyl)methylsulfonyl]azanide;chlororuthenium(3+);1,3,5,7-tetramethylcyclohepta-1,3,5-triene (CID 163962122) is (2-azanidyl-1,2-diphenylethyl)-[(3-fluorophenyl)methylsulfonyl]azanide;chlororuthenium(3+);1,3,5,7-tetramethylcyclohepta-1,3,5-triene.

What is the SMILES notation for (2-azanidyl-1,2-diphenylethyl)-[(3-fluorophenyl)methylsulfonyl]azanide;chlororuthenium(3+);1,3,5,7-tetramethylcyclohepta-1,3,5-triene?

The canonical SMILES for (2-azanidyl-1,2-diphenylethyl)-[(3-fluorophenyl)methylsulfonyl]azanide;chlororuthenium(3+);1,3,5,7-tetramethylcyclohepta-1,3,5-triene is CC1=CC(C)=C[C-](C)C(C)=C1.Cl[Ru+3].[NH-]C(c1ccccc1)C([N-]S(=O)(=O)Cc1cccc(F)c1)c1ccccc1.

What is the InChIKey of (2-azanidyl-1,2-diphenylethyl)-[(3-fluorophenyl)methylsulfonyl]azanide;chlororuthenium(3+);1,3,5,7-tetramethylcyclohepta-1,3,5-triene?

The InChIKey is UYIZVVLVFNJJIK-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H19FN2O2S.C11H15.ClH.Ru/c22-19-13-7-8-16(14-19)15-27(25,26)24-21(18-11-5-2-6-12-18)20(23)17-9-3-1-4-10-17;1-8-5-9(2)7-11(4)10(3)6-8;;/h1-14,20-21,23H,15H2;5-7H,1-4H3;1H;/q-2;-1;;+4/p-1.

What are the key properties of (2-azanidyl-1,2-diphenylethyl)-[(3-fluorophenyl)methylsulfonyl]azanide;chlororuthenium(3+);1,3,5,7-tetramethylcyclohepta-1,3,5-triene?

(2-azanidyl-1,2-diphenylethyl)-[(3-fluorophenyl)methylsulfonyl]azanide;chlororuthenium(3+);1,3,5,7-tetramethylcyclohepta-1,3,5-triene has a molecular weight of 666.22 g/mol, XLogP of 9.68, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2-azanidyl-1,2-diphenylethyl)-[(3-fluorophenyl)methylsulfonyl]azanide;chlororuthenium(3+);1,3,5,7-tetramethylcyclohepta-1,3,5-triene is sourced from PubChem (CID 163962122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).