(2-azanidyl-1,2-diphenylethyl)-(4-methylphenyl)sulfonylazanide;carbanide;1-methyl-4-propan-2-ylbenzene;pyridine;ruthenium(4+);tetrafluoroborate

C37H42BF4N3O2RuS — CID 160907983

About (2-azanidyl-1,2-diphenylethyl)-(4-methylphenyl)sulfonylazanide;carbanide;1-methyl-4-propan-2-ylbenzene;pyridine;ruthenium(4+);tetrafluoroborate

(2-azanidyl-1,2-diphenylethyl)-(4-methylphenyl)sulfonylazanide;carbanide;1-methyl-4-propan-2-ylbenzene;pyridine;ruthenium(4+);tetrafluoroborate (PubChem CID 160907983) has the molecular formula C37H42BF4N3O2RuS and a molecular weight of 780.70 g/mol. Its IUPAC name is (2-azanidyl-1,2-diphenylethyl)-(4-methylphenyl)sulfonylazanide;carbanide;1-methyl-4-propan-2-ylbenzene;pyridine;ruthenium(4+);tetrafluoroborate.

Molecular Properties

• Compound Name: (2-azanidyl-1,2-diphenylethyl)-(4-methylphenyl)sulfonylazanide;carbanide;1-methyl-4-propan-2-ylbenzene;pyridine;ruthenium(4+);tetrafluoroborate
• PubChem CID: 160907983
• Molecular Formula: C37H42BF4N3O2RuS
• Molecular Weight: 780.70 g/mol
• Exact Mass: 781.21
• IUPAC Name: (2-azanidyl-1,2-diphenylethyl)-(4-methylphenyl)sulfonylazanide;carbanide;1-methyl-4-propan-2-ylbenzene;pyridine;ruthenium(4+);tetrafluoroborate
• SMILES: Cc1ccc(C(C)C)cc1.Cc1ccc(S(=O)(=O)[N-]C(c2ccccc2)C([NH-])c2ccccc2)cc1.F[B-](F)(F)F.[CH3-].[Ru+4].c1ccncc1
• InChI: InChI=1S/C21H20N2O2S.C10H14.C5H5N.CH3.BF4.Ru/c1-16-12-14-19(15-13-16)26(24,25)23-21(18-10-6-3-7-11-18)20(22)17-8-4-2-5-9-17;1-8(2)10-6-4-9(3)5-7-10;1-2-4-6-5-3-1;;2-1(3,4)5;/h2-15,20-22H,1H3;4-8H,1-3H3;1-5H;1H3;;/q-2;;;2*-1;+4
• InChIKey: VJQMDPHUDVMFLT-UHFFFAOYSA-N
• XLogP: 11.54
• TPSA: 84.93 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.70
LogP ≤ 5	11.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-azanidyl-1,2-diphenylethyl)-(4-methylphenyl)sulfonylazanide;carbanide;1-methyl-4-propan-2-ylbenzene;pyridine;ruthenium(4+);tetrafluoroborate?

The IUPAC name of (2-azanidyl-1,2-diphenylethyl)-(4-methylphenyl)sulfonylazanide;carbanide;1-methyl-4-propan-2-ylbenzene;pyridine;ruthenium(4+);tetrafluoroborate (CID 160907983) is (2-azanidyl-1,2-diphenylethyl)-(4-methylphenyl)sulfonylazanide;carbanide;1-methyl-4-propan-2-ylbenzene;pyridine;ruthenium(4+);tetrafluoroborate.

What is the SMILES notation for (2-azanidyl-1,2-diphenylethyl)-(4-methylphenyl)sulfonylazanide;carbanide;1-methyl-4-propan-2-ylbenzene;pyridine;ruthenium(4+);tetrafluoroborate?

The canonical SMILES for (2-azanidyl-1,2-diphenylethyl)-(4-methylphenyl)sulfonylazanide;carbanide;1-methyl-4-propan-2-ylbenzene;pyridine;ruthenium(4+);tetrafluoroborate is Cc1ccc(C(C)C)cc1.Cc1ccc(S(=O)(=O)[N-]C(c2ccccc2)C([NH-])c2ccccc2)cc1.F[B-](F)(F)F.[CH3-].[Ru+4].c1ccncc1.

What is the InChIKey of (2-azanidyl-1,2-diphenylethyl)-(4-methylphenyl)sulfonylazanide;carbanide;1-methyl-4-propan-2-ylbenzene;pyridine;ruthenium(4+);tetrafluoroborate?

The InChIKey is VJQMDPHUDVMFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2S.C10H14.C5H5N.CH3.BF4.Ru/c1-16-12-14-19(15-13-16)26(24,25)23-21(18-10-6-3-7-11-18)20(22)17-8-4-2-5-9-17;1-8(2)10-6-4-9(3)5-7-10;1-2-4-6-5-3-1;;2-1(3,4)5;/h2-15,20-22H,1H3;4-8H,1-3H3;1-5H;1H3;;/q-2;;;2*-1;+4.

What are the key properties of (2-azanidyl-1,2-diphenylethyl)-(4-methylphenyl)sulfonylazanide;carbanide;1-methyl-4-propan-2-ylbenzene;pyridine;ruthenium(4+);tetrafluoroborate?

(2-azanidyl-1,2-diphenylethyl)-(4-methylphenyl)sulfonylazanide;carbanide;1-methyl-4-propan-2-ylbenzene;pyridine;ruthenium(4+);tetrafluoroborate has a molecular weight of 780.70 g/mol, XLogP of 11.54, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2-azanidyl-1,2-diphenylethyl)-(4-methylphenyl)sulfonylazanide;carbanide;1-methyl-4-propan-2-ylbenzene;pyridine;ruthenium(4+);tetrafluoroborate is sourced from PubChem (CID 160907983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).