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

C28H20Cl3N3S — CID 73333407

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

(13E)-8-(2-chlorophenyl)-6-(4-chlorophenyl)-13-[(2-chlorophenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene (PubChem CID 73333407) has the molecular formula C28H20Cl3N3S and a molecular weight of 536.92 g/mol. Its IUPAC name is (13E)-8-(2-chlorophenyl)-6-(4-chlorophenyl)-13-[(2-chlorophenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene.

Molecular Properties

• Compound Name: (13E)-8-(2-chlorophenyl)-6-(4-chlorophenyl)-13-[(2-chlorophenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
• PubChem CID: 73333407
• Molecular Formula: C28H20Cl3N3S
• Molecular Weight: 536.92 g/mol
• Exact Mass: 535.04
• IUPAC Name: (13E)-8-(2-chlorophenyl)-6-(4-chlorophenyl)-13-[(2-chlorophenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
• SMILES: Clc1ccc(C2=CSC3=NC4=C(CNC/C4=C\c4ccccc4Cl)C(c4ccccc4Cl)N23)cc1
• InChI: InChI=1S/C28H20Cl3N3S/c29-20-11-9-17(10-12-20)25-16-35-28-33-26-19(13-18-5-1-3-7-23(18)30)14-32-15-22(26)27(34(25)28)21-6-2-4-8-24(21)31/h1-13,16,27,32H,14-15H2/b19-13+
• InChIKey: WCDYIAVPTZFADG-CPNJWEJPSA-N
• XLogP: 8.05
• TPSA: 27.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.92
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (13E)-8-(2-chlorophenyl)-6-(4-chlorophenyl)-13-[(2-chlorophenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene (CID 73333407) is (13E)-8-(2-chlorophenyl)-6-(4-chlorophenyl)-13-[(2-chlorophenyl)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)-8-(2-chlorophenyl)-6-(4-chlorophenyl)-13-[(2-chlorophenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?

The canonical SMILES for (13E)-8-(2-chlorophenyl)-6-(4-chlorophenyl)-13-[(2-chlorophenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene is Clc1ccc(C2=CSC3=NC4=C(CNC/C4=C\c4ccccc4Cl)C(c4ccccc4Cl)N23)cc1.

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

The InChIKey is WCDYIAVPTZFADG-CPNJWEJPSA-N. The full InChI is InChI=1S/C28H20Cl3N3S/c29-20-11-9-17(10-12-20)25-16-35-28-33-26-19(13-18-5-1-3-7-23(18)30)14-32-15-22(26)27(34(25)28)21-6-2-4-8-24(21)31/h1-13,16,27,32H,14-15H2/b19-13+.

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

(13E)-8-(2-chlorophenyl)-6-(4-chlorophenyl)-13-[(2-chlorophenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene has a molecular weight of 536.92 g/mol, XLogP of 8.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (13E)-8-(2-chlorophenyl)-6-(4-chlorophenyl)-13-[(2-chlorophenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene is sourced from PubChem (CID 73333407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).