14-[(2-hydroxy-3,5-diiodophenyl)methylidene]-11-(3-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

C28H20I2N2O3S — CID 3529186

About 14-[(2-hydroxy-3,5-diiodophenyl)methylidene]-11-(3-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

14-[(2-hydroxy-3,5-diiodophenyl)methylidene]-11-(3-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (PubChem CID 3529186) has the molecular formula C28H20I2N2O3S and a molecular weight of 718.35 g/mol. Its IUPAC name is 14-[(2-hydroxy-3,5-diiodophenyl)methylidene]-11-(3-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one.

Molecular Properties

• Compound Name: 14-[(2-hydroxy-3,5-diiodophenyl)methylidene]-11-(3-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• PubChem CID: 3529186
• Molecular Formula: C28H20I2N2O3S
• Molecular Weight: 718.35 g/mol
• Exact Mass: 717.93
• IUPAC Name: 14-[(2-hydroxy-3,5-diiodophenyl)methylidene]-11-(3-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• SMILES: COc1cccc(C2C3=C(N=c4sc(=Cc5cc(I)cc(I)c5O)c(=O)n42)c2ccccc2CC3)c1
• InChI: InChI=1S/C28H20I2N2O3S/c1-35-19-7-4-6-16(12-19)25-21-10-9-15-5-2-3-8-20(15)24(21)31-28-32(25)27(34)23(36-28)13-17-11-18(29)14-22(30)26(17)33/h2-8,11-14,25,33H,9-10H2,1H3
• InChIKey: PAAOGTJBNLSKHF-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 63.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.35
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-[(2-hydroxy-3,5-diiodophenyl)methylidene]-11-(3-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

The IUPAC name of 14-[(2-hydroxy-3,5-diiodophenyl)methylidene]-11-(3-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 3529186) is 14-[(2-hydroxy-3,5-diiodophenyl)methylidene]-11-(3-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one.

What is the SMILES notation for 14-[(2-hydroxy-3,5-diiodophenyl)methylidene]-11-(3-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

The canonical SMILES for 14-[(2-hydroxy-3,5-diiodophenyl)methylidene]-11-(3-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is COc1cccc(C2C3=C(N=c4sc(=Cc5cc(I)cc(I)c5O)c(=O)n42)c2ccccc2CC3)c1.

What is the InChIKey of 14-[(2-hydroxy-3,5-diiodophenyl)methylidene]-11-(3-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

The InChIKey is PAAOGTJBNLSKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20I2N2O3S/c1-35-19-7-4-6-16(12-19)25-21-10-9-15-5-2-3-8-20(15)24(21)31-28-32(25)27(34)23(36-28)13-17-11-18(29)14-22(30)26(17)33/h2-8,11-14,25,33H,9-10H2,1H3.

What are the key properties of 14-[(2-hydroxy-3,5-diiodophenyl)methylidene]-11-(3-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

14-[(2-hydroxy-3,5-diiodophenyl)methylidene]-11-(3-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one has a molecular weight of 718.35 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[(2-hydroxy-3,5-diiodophenyl)methylidene]-11-(3-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is sourced from PubChem (CID 3529186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).