(13E)-6-(4-fluorophenyl)-8-(4-methylphenyl)-13-[(4-methylphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene

C30H26FN3S — CID 73333304

About (13E)-6-(4-fluorophenyl)-8-(4-methylphenyl)-13-[(4-methylphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene

(13E)-6-(4-fluorophenyl)-8-(4-methylphenyl)-13-[(4-methylphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene (PubChem CID 73333304) has the molecular formula C30H26FN3S and a molecular weight of 479.62 g/mol. Its IUPAC name is (13E)-6-(4-fluorophenyl)-8-(4-methylphenyl)-13-[(4-methylphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene.

Molecular Properties

• Compound Name: (13E)-6-(4-fluorophenyl)-8-(4-methylphenyl)-13-[(4-methylphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
• PubChem CID: 73333304
• Molecular Formula: C30H26FN3S
• Molecular Weight: 479.62 g/mol
• Exact Mass: 479.18
• IUPAC Name: (13E)-6-(4-fluorophenyl)-8-(4-methylphenyl)-13-[(4-methylphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
• SMILES: Cc1ccc(/C=C2\CNCC3=C2N=C2SC=C(c4ccc(F)cc4)N2C3c2ccc(C)cc2)cc1
• InChI: InChI=1S/C30H26FN3S/c1-19-3-7-21(8-4-19)15-24-16-32-17-26-28(24)33-30-34(29(26)23-9-5-20(2)6-10-23)27(18-35-30)22-11-13-25(31)14-12-22/h3-15,18,29,32H,16-17H2,1-2H3/b24-15+
• InChIKey: YFUMPZIUDXZOGA-BUVRLJJBSA-N
• XLogP: 6.84
• TPSA: 27.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.62
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (13E)-6-(4-fluorophenyl)-8-(4-methylphenyl)-13-[(4-methylphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?

The IUPAC name of (13E)-6-(4-fluorophenyl)-8-(4-methylphenyl)-13-[(4-methylphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene (CID 73333304) is (13E)-6-(4-fluorophenyl)-8-(4-methylphenyl)-13-[(4-methylphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene.

What is the SMILES notation for (13E)-6-(4-fluorophenyl)-8-(4-methylphenyl)-13-[(4-methylphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?

The canonical SMILES for (13E)-6-(4-fluorophenyl)-8-(4-methylphenyl)-13-[(4-methylphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene is Cc1ccc(/C=C2\CNCC3=C2N=C2SC=C(c4ccc(F)cc4)N2C3c2ccc(C)cc2)cc1.

What is the InChIKey of (13E)-6-(4-fluorophenyl)-8-(4-methylphenyl)-13-[(4-methylphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?

The InChIKey is YFUMPZIUDXZOGA-BUVRLJJBSA-N. The full InChI is InChI=1S/C30H26FN3S/c1-19-3-7-21(8-4-19)15-24-16-32-17-26-28(24)33-30-34(29(26)23-9-5-20(2)6-10-23)27(18-35-30)22-11-13-25(31)14-12-22/h3-15,18,29,32H,16-17H2,1-2H3/b24-15+.

What are the key properties of (13E)-6-(4-fluorophenyl)-8-(4-methylphenyl)-13-[(4-methylphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?

(13E)-6-(4-fluorophenyl)-8-(4-methylphenyl)-13-[(4-methylphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene has a molecular weight of 479.62 g/mol, XLogP of 6.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (13E)-6-(4-fluorophenyl)-8-(4-methylphenyl)-13-[(4-methylphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene is sourced from PubChem (CID 73333304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).