7-(4-nitrophenyl)-1,2-diphenyl-5-(trifluoromethyl)-4-thia-6,7-diazaspiro[2.4]hepta-1,5-diene

C23H14F3N3O2S — CID 177498058

About 7-(4-nitrophenyl)-1,2-diphenyl-5-(trifluoromethyl)-4-thia-6,7-diazaspiro[2.4]hepta-1,5-diene

7-(4-nitrophenyl)-1,2-diphenyl-5-(trifluoromethyl)-4-thia-6,7-diazaspiro[2.4]hepta-1,5-diene (PubChem CID 177498058) has the molecular formula C23H14F3N3O2S and a molecular weight of 453.45 g/mol. Its IUPAC name is 7-(4-nitrophenyl)-1,2-diphenyl-5-(trifluoromethyl)-4-thia-6,7-diazaspiro[2.4]hepta-1,5-diene.

Molecular Properties

• Compound Name: 7-(4-nitrophenyl)-1,2-diphenyl-5-(trifluoromethyl)-4-thia-6,7-diazaspiro[2.4]hepta-1,5-diene
• PubChem CID: 177498058
• Molecular Formula: C23H14F3N3O2S
• Molecular Weight: 453.45 g/mol
• Exact Mass: 453.08
• IUPAC Name: 7-(4-nitrophenyl)-1,2-diphenyl-5-(trifluoromethyl)-4-thia-6,7-diazaspiro[2.4]hepta-1,5-diene
• SMILES: O=[N+]([O-])c1ccc(N2N=C(C(F)(F)F)SC23C(c2ccccc2)=C3c2ccccc2)cc1
• InChI: InChI=1S/C23H14F3N3O2S/c24-23(25,26)21-27-28(17-11-13-18(14-12-17)29(30)31)22(32-21)19(15-7-3-1-4-8-15)20(22)16-9-5-2-6-10-16/h1-14H
• InChIKey: QIPIVQFMMRRUCA-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 58.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.45
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(4-nitrophenyl)-1,2-diphenyl-5-(trifluoromethyl)-4-thia-6,7-diazaspiro[2.4]hepta-1,5-diene?

The IUPAC name of 7-(4-nitrophenyl)-1,2-diphenyl-5-(trifluoromethyl)-4-thia-6,7-diazaspiro[2.4]hepta-1,5-diene (CID 177498058) is 7-(4-nitrophenyl)-1,2-diphenyl-5-(trifluoromethyl)-4-thia-6,7-diazaspiro[2.4]hepta-1,5-diene.

What is the SMILES notation for 7-(4-nitrophenyl)-1,2-diphenyl-5-(trifluoromethyl)-4-thia-6,7-diazaspiro[2.4]hepta-1,5-diene?

The canonical SMILES for 7-(4-nitrophenyl)-1,2-diphenyl-5-(trifluoromethyl)-4-thia-6,7-diazaspiro[2.4]hepta-1,5-diene is O=[N+]([O-])c1ccc(N2N=C(C(F)(F)F)SC23C(c2ccccc2)=C3c2ccccc2)cc1.

What is the InChIKey of 7-(4-nitrophenyl)-1,2-diphenyl-5-(trifluoromethyl)-4-thia-6,7-diazaspiro[2.4]hepta-1,5-diene?

The InChIKey is QIPIVQFMMRRUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F3N3O2S/c24-23(25,26)21-27-28(17-11-13-18(14-12-17)29(30)31)22(32-21)19(15-7-3-1-4-8-15)20(22)16-9-5-2-6-10-16/h1-14H.

What are the key properties of 7-(4-nitrophenyl)-1,2-diphenyl-5-(trifluoromethyl)-4-thia-6,7-diazaspiro[2.4]hepta-1,5-diene?

7-(4-nitrophenyl)-1,2-diphenyl-5-(trifluoromethyl)-4-thia-6,7-diazaspiro[2.4]hepta-1,5-diene has a molecular weight of 453.45 g/mol, XLogP of 6.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-nitrophenyl)-1,2-diphenyl-5-(trifluoromethyl)-4-thia-6,7-diazaspiro[2.4]hepta-1,5-diene is sourced from PubChem (CID 177498058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).