4-(2-methoxyphenyl)-8,9-bis(4-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione

C42H33NO4 — CID 5036309

About 4-(2-methoxyphenyl)-8,9-bis(4-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione

4-(2-methoxyphenyl)-8,9-bis(4-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (PubChem CID 5036309) has the molecular formula C42H33NO4 and a molecular weight of 615.73 g/mol. Its IUPAC name is 4-(2-methoxyphenyl)-8,9-bis(4-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.

Molecular Properties

• Compound Name: 4-(2-methoxyphenyl)-8,9-bis(4-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
• PubChem CID: 5036309
• Molecular Formula: C42H33NO4
• Molecular Weight: 615.73 g/mol
• Exact Mass: 615.24
• IUPAC Name: 4-(2-methoxyphenyl)-8,9-bis(4-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
• SMILES: COc1ccccc1N1C(=O)C2C(C1=O)C1(c3ccccc3)C(=O)C2(c2ccccc2)C(c2ccc(C)cc2)=C1c1ccc(C)cc1
• InChI: InChI=1S/C42H33NO4/c1-26-18-22-28(23-19-26)34-35(29-24-20-27(2)21-25-29)42(31-14-8-5-9-15-31)37-36(41(34,40(42)46)30-12-6-4-7-13-30)38(44)43(39(37)45)32-16-10-11-17-33(32)47-3/h4-25,36-37H,1-3H3
• InChIKey: NLQQKABALAHEHU-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.73
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 4-(2-methoxyphenyl)-8,9-bis(4-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?

The IUPAC name of 4-(2-methoxyphenyl)-8,9-bis(4-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (CID 5036309) is 4-(2-methoxyphenyl)-8,9-bis(4-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.

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

The canonical SMILES for 4-(2-methoxyphenyl)-8,9-bis(4-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is COc1ccccc1N1C(=O)C2C(C1=O)C1(c3ccccc3)C(=O)C2(c2ccccc2)C(c2ccc(C)cc2)=C1c1ccc(C)cc1.

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

The InChIKey is NLQQKABALAHEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33NO4/c1-26-18-22-28(23-19-26)34-35(29-24-20-27(2)21-25-29)42(31-14-8-5-9-15-31)37-36(41(34,40(42)46)30-12-6-4-7-13-30)38(44)43(39(37)45)32-16-10-11-17-33(32)47-3/h4-25,36-37H,1-3H3.

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

4-(2-methoxyphenyl)-8,9-bis(4-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione has a molecular weight of 615.73 g/mol, XLogP of 7.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-methoxyphenyl)-8,9-bis(4-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is sourced from PubChem (CID 5036309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).