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

C35H31N3O5 — CID 4571454

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

2-(4-hydroxy-3,5-dimethylphenyl)-13-methyl-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone (PubChem CID 4571454) has the molecular formula C35H31N3O5 and a molecular weight of 573.65 g/mol. Its IUPAC name is 2-(4-hydroxy-3,5-dimethylphenyl)-13-methyl-3,6-diphenyl-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-3,5-dimethylphenyl)-13-methyl-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
• PubChem CID: 4571454
• Molecular Formula: C35H31N3O5
• Molecular Weight: 573.65 g/mol
• Exact Mass: 573.23
• IUPAC Name: 2-(4-hydroxy-3,5-dimethylphenyl)-13-methyl-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
• SMILES: Cc1cc(C2C3=CCn4c(=O)n(C)c(=O)n4C3CC3C(=O)C(c4ccccc4)=CC(=O)C32c2ccccc2)cc(C)c1O
• InChI: InChI=1S/C35H31N3O5/c1-20-16-23(17-21(2)31(20)40)30-25-14-15-37-33(42)36(3)34(43)38(37)28(25)19-27-32(41)26(22-10-6-4-7-11-22)18-29(39)35(27,30)24-12-8-5-9-13-24/h4-14,16-18,27-28,30,40H,15,19H2,1-3H3
• InChIKey: XHBDLARTXXBMTF-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 103.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.65
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-3,5-dimethylphenyl)-13-methyl-3,6-diphenyl-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-3,5-dimethylphenyl)-13-methyl-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone (CID 4571454) is 2-(4-hydroxy-3,5-dimethylphenyl)-13-methyl-3,6-diphenyl-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-3,5-dimethylphenyl)-13-methyl-3,6-diphenyl-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-3,5-dimethylphenyl)-13-methyl-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone is Cc1cc(C2C3=CCn4c(=O)n(C)c(=O)n4C3CC3C(=O)C(c4ccccc4)=CC(=O)C32c2ccccc2)cc(C)c1O.

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

The InChIKey is XHBDLARTXXBMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N3O5/c1-20-16-23(17-21(2)31(20)40)30-25-14-15-37-33(42)36(3)34(43)38(37)28(25)19-27-32(41)26(22-10-6-4-7-11-22)18-29(39)35(27,30)24-12-8-5-9-13-24/h4-14,16-18,27-28,30,40H,15,19H2,1-3H3.

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

2-(4-hydroxy-3,5-dimethylphenyl)-13-methyl-3,6-diphenyl-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 573.65 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-hydroxy-3,5-dimethylphenyl)-13-methyl-3,6-diphenyl-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 4571454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).