(1S,2S,6S,7R)-1,4,7-tris(4-chlorophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione

C39H24Cl3NO3 — CID 40737146

About (1S,2S,6S,7R)-1,4,7-tris(4-chlorophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione

(1S,2S,6S,7R)-1,4,7-tris(4-chlorophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (PubChem CID 40737146) has the molecular formula C39H24Cl3NO3 and a molecular weight of 660.98 g/mol. Its IUPAC name is (1S,2S,6S,7R)-1,4,7-tris(4-chlorophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.

Molecular Properties

• Compound Name: (1S,2S,6S,7R)-1,4,7-tris(4-chlorophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
• PubChem CID: 40737146
• Molecular Formula: C39H24Cl3NO3
• Molecular Weight: 660.98 g/mol
• Exact Mass: 659.08
• IUPAC Name: (1S,2S,6S,7R)-1,4,7-tris(4-chlorophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
• SMILES: O=C1[C@H]2[C@H](C(=O)N1c1ccc(Cl)cc1)[C@]1(c3ccc(Cl)cc3)C(=O)[C@@]2(c2ccc(Cl)cc2)C(c2ccccc2)=C1c1ccccc1
• InChI: InChI=1S/C39H24Cl3NO3/c40-27-15-11-25(12-16-27)38-31(23-7-3-1-4-8-23)32(24-9-5-2-6-10-24)39(37(38)46,26-13-17-28(41)18-14-26)34-33(38)35(44)43(36(34)45)30-21-19-29(42)20-22-30/h1-22,33-34H/t33-,34-,38-,39+/m1/s1
• InChIKey: UHUYZGPGHDCCBN-PNJIRECESA-N
• XLogP: 8.84
• TPSA: 54.45 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.98
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7R)-1,4,7-tris(4-chlorophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?

The IUPAC name of (1S,2S,6S,7R)-1,4,7-tris(4-chlorophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (CID 40737146) is (1S,2S,6S,7R)-1,4,7-tris(4-chlorophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.

What is the SMILES notation for (1S,2S,6S,7R)-1,4,7-tris(4-chlorophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?

The canonical SMILES for (1S,2S,6S,7R)-1,4,7-tris(4-chlorophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is O=C1[C@H]2[C@H](C(=O)N1c1ccc(Cl)cc1)[C@]1(c3ccc(Cl)cc3)C(=O)[C@@]2(c2ccc(Cl)cc2)C(c2ccccc2)=C1c1ccccc1.

What is the InChIKey of (1S,2S,6S,7R)-1,4,7-tris(4-chlorophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?

The InChIKey is UHUYZGPGHDCCBN-PNJIRECESA-N. The full InChI is InChI=1S/C39H24Cl3NO3/c40-27-15-11-25(12-16-27)38-31(23-7-3-1-4-8-23)32(24-9-5-2-6-10-24)39(37(38)46,26-13-17-28(41)18-14-26)34-33(38)35(44)43(36(34)45)30-21-19-29(42)20-22-30/h1-22,33-34H/t33-,34-,38-,39+/m1/s1.

What are the key properties of (1S,2S,6S,7R)-1,4,7-tris(4-chlorophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?

(1S,2S,6S,7R)-1,4,7-tris(4-chlorophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione has a molecular weight of 660.98 g/mol, XLogP of 8.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,6S,7R)-1,4,7-tris(4-chlorophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is sourced from PubChem (CID 40737146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).