3,5,6,8-tetrachloro-2-(2-hydroxy-3-prop-2-enylphenyl)-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone

C29H21Cl4N3O5 — CID 3250386

About 3,5,6,8-tetrachloro-2-(2-hydroxy-3-prop-2-enylphenyl)-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone

3,5,6,8-tetrachloro-2-(2-hydroxy-3-prop-2-enylphenyl)-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone (PubChem CID 3250386) has the molecular formula C29H21Cl4N3O5 and a molecular weight of 633.32 g/mol. Its IUPAC name is 3,5,6,8-tetrachloro-2-(2-hydroxy-3-prop-2-enylphenyl)-13-phenyl-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: 3,5,6,8-tetrachloro-2-(2-hydroxy-3-prop-2-enylphenyl)-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
• PubChem CID: 3250386
• Molecular Formula: C29H21Cl4N3O5
• Molecular Weight: 633.32 g/mol
• Exact Mass: 631.02
• IUPAC Name: 3,5,6,8-tetrachloro-2-(2-hydroxy-3-prop-2-enylphenyl)-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
• SMILES: C=CCc1cccc(C2C3=CCn4c(=O)n(-c5ccccc5)c(=O)n4C3CC3(Cl)C(=O)C(Cl)=C(Cl)C(=O)C23Cl)c1O
• InChI: InChI=1S/C29H21Cl4N3O5/c1-2-7-15-8-6-11-18(23(15)37)20-17-12-13-34-26(40)35(16-9-4-3-5-10-16)27(41)36(34)19(17)14-28(32)24(38)21(30)22(31)25(39)29(20,28)33/h2-6,8-12,19-20,37H,1,7,13-14H2
• InChIKey: FGAPGQQQSNSFKM-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 103.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.32
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5,6,8-tetrachloro-2-(2-hydroxy-3-prop-2-enylphenyl)-13-phenyl-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 3,5,6,8-tetrachloro-2-(2-hydroxy-3-prop-2-enylphenyl)-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone (CID 3250386) is 3,5,6,8-tetrachloro-2-(2-hydroxy-3-prop-2-enylphenyl)-13-phenyl-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 3,5,6,8-tetrachloro-2-(2-hydroxy-3-prop-2-enylphenyl)-13-phenyl-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 3,5,6,8-tetrachloro-2-(2-hydroxy-3-prop-2-enylphenyl)-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone is C=CCc1cccc(C2C3=CCn4c(=O)n(-c5ccccc5)c(=O)n4C3CC3(Cl)C(=O)C(Cl)=C(Cl)C(=O)C23Cl)c1O.

What is the InChIKey of 3,5,6,8-tetrachloro-2-(2-hydroxy-3-prop-2-enylphenyl)-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?

The InChIKey is FGAPGQQQSNSFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21Cl4N3O5/c1-2-7-15-8-6-11-18(23(15)37)20-17-12-13-34-26(40)35(16-9-4-3-5-10-16)27(41)36(34)19(17)14-28(32)24(38)21(30)22(31)25(39)29(20,28)33/h2-6,8-12,19-20,37H,1,7,13-14H2.

What are the key properties of 3,5,6,8-tetrachloro-2-(2-hydroxy-3-prop-2-enylphenyl)-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?

3,5,6,8-tetrachloro-2-(2-hydroxy-3-prop-2-enylphenyl)-13-phenyl-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 633.32 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5,6,8-tetrachloro-2-(2-hydroxy-3-prop-2-enylphenyl)-13-phenyl-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 3250386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).