9-(3-chlorophenyl)-6-[(4-chlorophenyl)-imidazol-1-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-11-thione

C27H19Cl2N3S — CID 18431482

About 9-(3-chlorophenyl)-6-[(4-chlorophenyl)-imidazol-1-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-11-thione

9-(3-chlorophenyl)-6-[(4-chlorophenyl)-imidazol-1-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-11-thione (PubChem CID 18431482) has the molecular formula C27H19Cl2N3S and a molecular weight of 488.44 g/mol. Its IUPAC name is 9-(3-chlorophenyl)-6-[(4-chlorophenyl)-imidazol-1-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-11-thione.

Molecular Properties

• Compound Name: 9-(3-chlorophenyl)-6-[(4-chlorophenyl)-imidazol-1-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-11-thione
• PubChem CID: 18431482
• Molecular Formula: C27H19Cl2N3S
• Molecular Weight: 488.44 g/mol
• Exact Mass: 487.07
• IUPAC Name: 9-(3-chlorophenyl)-6-[(4-chlorophenyl)-imidazol-1-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-11-thione
• SMILES: S=c1cc(-c2cccc(Cl)c2)c2cc(C(c3ccc(Cl)cc3)n3ccnc3)cc3c2n1CC3
• InChI: InChI=1S/C27H19Cl2N3S/c28-21-6-4-17(5-7-21)26(31-11-9-30-16-31)20-12-19-8-10-32-25(33)15-23(24(14-20)27(19)32)18-2-1-3-22(29)13-18/h1-7,9,11-16,26H,8,10H2
• InChIKey: BZMLRWGEOZNQKZ-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 22.75 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.44
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-(3-chlorophenyl)-6-[(4-chlorophenyl)-imidazol-1-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-11-thione?

The IUPAC name of 9-(3-chlorophenyl)-6-[(4-chlorophenyl)-imidazol-1-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-11-thione (CID 18431482) is 9-(3-chlorophenyl)-6-[(4-chlorophenyl)-imidazol-1-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-11-thione.

What is the SMILES notation for 9-(3-chlorophenyl)-6-[(4-chlorophenyl)-imidazol-1-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-11-thione?

The canonical SMILES for 9-(3-chlorophenyl)-6-[(4-chlorophenyl)-imidazol-1-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-11-thione is S=c1cc(-c2cccc(Cl)c2)c2cc(C(c3ccc(Cl)cc3)n3ccnc3)cc3c2n1CC3.

What is the InChIKey of 9-(3-chlorophenyl)-6-[(4-chlorophenyl)-imidazol-1-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-11-thione?

The InChIKey is BZMLRWGEOZNQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19Cl2N3S/c28-21-6-4-17(5-7-21)26(31-11-9-30-16-31)20-12-19-8-10-32-25(33)15-23(24(14-20)27(19)32)18-2-1-3-22(29)13-18/h1-7,9,11-16,26H,8,10H2.

What are the key properties of 9-(3-chlorophenyl)-6-[(4-chlorophenyl)-imidazol-1-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-11-thione?

9-(3-chlorophenyl)-6-[(4-chlorophenyl)-imidazol-1-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-11-thione has a molecular weight of 488.44 g/mol, XLogP of 7.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3-chlorophenyl)-6-[(4-chlorophenyl)-imidazol-1-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-11-thione is sourced from PubChem (CID 18431482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).