(6E)-6-benzylidene-12-(4-bromophenyl)-2-phenyl-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-triene

C28H21BrN2S — CID 139229284

About (6E)-6-benzylidene-12-(4-bromophenyl)-2-phenyl-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-triene

(6E)-6-benzylidene-12-(4-bromophenyl)-2-phenyl-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-triene (PubChem CID 139229284) has the molecular formula C28H21BrN2S and a molecular weight of 497.46 g/mol. Its IUPAC name is (6E)-6-benzylidene-12-(4-bromophenyl)-2-phenyl-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-triene.

Molecular Properties

• Compound Name: (6E)-6-benzylidene-12-(4-bromophenyl)-2-phenyl-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-triene
• PubChem CID: 139229284
• Molecular Formula: C28H21BrN2S
• Molecular Weight: 497.46 g/mol
• Exact Mass: 496.06
• IUPAC Name: (6E)-6-benzylidene-12-(4-bromophenyl)-2-phenyl-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-triene
• SMILES: Brc1ccc(C2=CSC3=NC4=C(CC/C4=C\c4ccccc4)C(c4ccccc4)N23)cc1
• InChI: InChI=1S/C28H21BrN2S/c29-23-14-11-20(12-15-23)25-18-32-28-30-26-22(17-19-7-3-1-4-8-19)13-16-24(26)27(31(25)28)21-9-5-2-6-10-21/h1-12,14-15,17-18,27H,13,16H2/b22-17+
• InChIKey: PKWFYDSJKSQILB-OQKWZONESA-N
• XLogP: 8.04
• TPSA: 15.60 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.46
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (6E)-6-benzylidene-12-(4-bromophenyl)-2-phenyl-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-triene?

The IUPAC name of (6E)-6-benzylidene-12-(4-bromophenyl)-2-phenyl-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-triene (CID 139229284) is (6E)-6-benzylidene-12-(4-bromophenyl)-2-phenyl-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-triene.

What is the SMILES notation for (6E)-6-benzylidene-12-(4-bromophenyl)-2-phenyl-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-triene?

The canonical SMILES for (6E)-6-benzylidene-12-(4-bromophenyl)-2-phenyl-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-triene is Brc1ccc(C2=CSC3=NC4=C(CC/C4=C\c4ccccc4)C(c4ccccc4)N23)cc1.

What is the InChIKey of (6E)-6-benzylidene-12-(4-bromophenyl)-2-phenyl-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-triene?

The InChIKey is PKWFYDSJKSQILB-OQKWZONESA-N. The full InChI is InChI=1S/C28H21BrN2S/c29-23-14-11-20(12-15-23)25-18-32-28-30-26-22(17-19-7-3-1-4-8-19)13-16-24(26)27(31(25)28)21-9-5-2-6-10-21/h1-12,14-15,17-18,27H,13,16H2/b22-17+.

What are the key properties of (6E)-6-benzylidene-12-(4-bromophenyl)-2-phenyl-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-triene?

(6E)-6-benzylidene-12-(4-bromophenyl)-2-phenyl-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-triene has a molecular weight of 497.46 g/mol, XLogP of 8.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6E)-6-benzylidene-12-(4-bromophenyl)-2-phenyl-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-triene is sourced from PubChem (CID 139229284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).