8-butyl-3-(3-chlorophenyl)-5-[(4-chlorophenyl)methyl]-1,4,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione

C26H26Cl2N4O2 — CID 159673896

About 8-butyl-3-(3-chlorophenyl)-5-[(4-chlorophenyl)methyl]-1,4,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione

8-butyl-3-(3-chlorophenyl)-5-[(4-chlorophenyl)methyl]-1,4,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione (PubChem CID 159673896) has the molecular formula C26H26Cl2N4O2 and a molecular weight of 497.43 g/mol. Its IUPAC name is 8-butyl-3-(3-chlorophenyl)-5-[(4-chlorophenyl)methyl]-1,4,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione.

Molecular Properties

• Compound Name: 8-butyl-3-(3-chlorophenyl)-5-[(4-chlorophenyl)methyl]-1,4,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione
• PubChem CID: 159673896
• Molecular Formula: C26H26Cl2N4O2
• Molecular Weight: 497.43 g/mol
• Exact Mass: 496.14
• IUPAC Name: 8-butyl-3-(3-chlorophenyl)-5-[(4-chlorophenyl)methyl]-1,4,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione
• SMILES: CCCCN1C(=O)c2c(c(-c3cccc(Cl)c3)nn2Cc2ccc(Cl)cc2)N2CCCC2C1=O
• InChI: InChI=1S/C26H26Cl2N4O2/c1-2-3-13-31-25(33)21-8-5-14-30(21)23-22(18-6-4-7-20(28)15-18)29-32(24(23)26(31)34)16-17-9-11-19(27)12-10-17/h4,6-7,9-12,15,21H,2-3,5,8,13-14,16H2,1H3
• InChIKey: KZWDDGDXHPBAQP-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 58.44 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.43
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-butyl-3-(3-chlorophenyl)-5-[(4-chlorophenyl)methyl]-1,4,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione?

The IUPAC name of 8-butyl-3-(3-chlorophenyl)-5-[(4-chlorophenyl)methyl]-1,4,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione (CID 159673896) is 8-butyl-3-(3-chlorophenyl)-5-[(4-chlorophenyl)methyl]-1,4,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione.

What is the SMILES notation for 8-butyl-3-(3-chlorophenyl)-5-[(4-chlorophenyl)methyl]-1,4,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione?

The canonical SMILES for 8-butyl-3-(3-chlorophenyl)-5-[(4-chlorophenyl)methyl]-1,4,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione is CCCCN1C(=O)c2c(c(-c3cccc(Cl)c3)nn2Cc2ccc(Cl)cc2)N2CCCC2C1=O.

What is the InChIKey of 8-butyl-3-(3-chlorophenyl)-5-[(4-chlorophenyl)methyl]-1,4,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione?

The InChIKey is KZWDDGDXHPBAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N4O2/c1-2-3-13-31-25(33)21-8-5-14-30(21)23-22(18-6-4-7-20(28)15-18)29-32(24(23)26(31)34)16-17-9-11-19(27)12-10-17/h4,6-7,9-12,15,21H,2-3,5,8,13-14,16H2,1H3.

What are the key properties of 8-butyl-3-(3-chlorophenyl)-5-[(4-chlorophenyl)methyl]-1,4,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione?

8-butyl-3-(3-chlorophenyl)-5-[(4-chlorophenyl)methyl]-1,4,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione has a molecular weight of 497.43 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-butyl-3-(3-chlorophenyl)-5-[(4-chlorophenyl)methyl]-1,4,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione is sourced from PubChem (CID 159673896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).