2-(5-bromo-2-hydroxyphenyl)-5-iodo-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone

C26H17BrIN3O5 — CID 5052135

About 2-(5-bromo-2-hydroxyphenyl)-5-iodo-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone

2-(5-bromo-2-hydroxyphenyl)-5-iodo-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone (PubChem CID 5052135) has the molecular formula C26H17BrIN3O5 and a molecular weight of 658.25 g/mol. Its IUPAC name is 2-(5-bromo-2-hydroxyphenyl)-5-iodo-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone.

Molecular Properties

• Compound Name: 2-(5-bromo-2-hydroxyphenyl)-5-iodo-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
• PubChem CID: 5052135
• Molecular Formula: C26H17BrIN3O5
• Molecular Weight: 658.25 g/mol
• Exact Mass: 656.94
• IUPAC Name: 2-(5-bromo-2-hydroxyphenyl)-5-iodo-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
• SMILES: O=C1C=C(I)C(=O)C2=C1CC1C(=CCn3c(=O)n(-c4ccccc4)c(=O)n31)C2c1cc(Br)ccc1O
• InChI: InChI=1S/C26H17BrIN3O5/c27-13-6-7-20(32)16(10-13)22-15-8-9-29-25(35)30(14-4-2-1-3-5-14)26(36)31(29)19(15)11-17-21(33)12-18(28)24(34)23(17)22/h1-8,10,12,19,22,32H,9,11H2
• InChIKey: KQYLWRLEPVGKIJ-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 103.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.25
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-hydroxyphenyl)-5-iodo-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone?

The IUPAC name of 2-(5-bromo-2-hydroxyphenyl)-5-iodo-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone (CID 5052135) is 2-(5-bromo-2-hydroxyphenyl)-5-iodo-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone.

What is the SMILES notation for 2-(5-bromo-2-hydroxyphenyl)-5-iodo-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone?

The canonical SMILES for 2-(5-bromo-2-hydroxyphenyl)-5-iodo-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone is O=C1C=C(I)C(=O)C2=C1CC1C(=CCn3c(=O)n(-c4ccccc4)c(=O)n31)C2c1cc(Br)ccc1O.

What is the InChIKey of 2-(5-bromo-2-hydroxyphenyl)-5-iodo-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone?

The InChIKey is KQYLWRLEPVGKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17BrIN3O5/c27-13-6-7-20(32)16(10-13)22-15-8-9-29-25(35)30(14-4-2-1-3-5-14)26(36)31(29)19(15)11-17-21(33)12-18(28)24(34)23(17)22/h1-8,10,12,19,22,32H,9,11H2.

What are the key properties of 2-(5-bromo-2-hydroxyphenyl)-5-iodo-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone?

2-(5-bromo-2-hydroxyphenyl)-5-iodo-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone has a molecular weight of 658.25 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-bromo-2-hydroxyphenyl)-5-iodo-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone is sourced from PubChem (CID 5052135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).