2-(4-hydroxy-2-methoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone

C39H31N3O6 — CID 4088952

About 2-(4-hydroxy-2-methoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone

2-(4-hydroxy-2-methoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone (PubChem CID 4088952) has the molecular formula C39H31N3O6 and a molecular weight of 637.69 g/mol. Its IUPAC name is 2-(4-hydroxy-2-methoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone.

Molecular Properties

• Compound Name: 2-(4-hydroxy-2-methoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
• PubChem CID: 4088952
• Molecular Formula: C39H31N3O6
• Molecular Weight: 637.69 g/mol
• Exact Mass: 637.22
• IUPAC Name: 2-(4-hydroxy-2-methoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
• SMILES: COc1cc(O)ccc1C1C2=CCn3c(=O)n(-c4ccccc4)c(=O)n3C2CC2C(=O)C(c3ccccc3)=CC(=O)C21c1ccccc1
• InChI: InChI=1S/C39H31N3O6/c1-48-33-21-27(43)17-18-29(33)35-28-19-20-40-37(46)41(26-15-9-4-10-16-26)38(47)42(40)32(28)23-31-36(45)30(24-11-5-2-6-12-24)22-34(44)39(31,35)25-13-7-3-8-14-25/h2-19,21-22,31-32,35,43H,20,23H2,1H3
• InChIKey: LSPUSIBUDVAGAA-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 112.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.69
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-2-methoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?

The IUPAC name of 2-(4-hydroxy-2-methoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone (CID 4088952) is 2-(4-hydroxy-2-methoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone.

What is the SMILES notation for 2-(4-hydroxy-2-methoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?

The canonical SMILES for 2-(4-hydroxy-2-methoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone is COc1cc(O)ccc1C1C2=CCn3c(=O)n(-c4ccccc4)c(=O)n3C2CC2C(=O)C(c3ccccc3)=CC(=O)C21c1ccccc1.

What is the InChIKey of 2-(4-hydroxy-2-methoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?

The InChIKey is LSPUSIBUDVAGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31N3O6/c1-48-33-21-27(43)17-18-29(33)35-28-19-20-40-37(46)41(26-15-9-4-10-16-26)38(47)42(40)32(28)23-31-36(45)30(24-11-5-2-6-12-24)22-34(44)39(31,35)25-13-7-3-8-14-25/h2-19,21-22,31-32,35,43H,20,23H2,1H3.

What are the key properties of 2-(4-hydroxy-2-methoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?

2-(4-hydroxy-2-methoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone has a molecular weight of 637.69 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-hydroxy-2-methoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone is sourced from PubChem (CID 4088952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).