12-(6-methyldibenzofuran-4-yl)-6λ3-ioda-8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C24H15IO2 — CID 154473158

About 12-(6-methyldibenzofuran-4-yl)-6λ3-ioda-8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

12-(6-methyldibenzofuran-4-yl)-6λ3-ioda-8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 154473158) has the molecular formula C24H15IO2 and a molecular weight of 462.29 g/mol. Its IUPAC name is 12-(6-methyldibenzofuran-4-yl)-6λ3-ioda-8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

• Compound Name: 12-(6-methyldibenzofuran-4-yl)-6λ3-ioda-8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• PubChem CID: 154473158
• Molecular Formula: C24H15IO2
• Molecular Weight: 462.29 g/mol
• Exact Mass: 462.01
• IUPAC Name: 12-(6-methyldibenzofuran-4-yl)-6λ3-ioda-8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• SMILES: Cc1cccc2c1oc1c(-c3ccc4oc5c(c4c3)C=CC=I5)cccc12
• InChI: InChI=1S/C24H15IO2/c1-14-5-2-7-17-18-8-3-6-16(23(18)27-22(14)17)15-10-11-21-20(13-15)19-9-4-12-25-24(19)26-21/h2-13H,1H3
• InChIKey: BVRKMUFKQMDKRM-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 26.28 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.29
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-(6-methyldibenzofuran-4-yl)-6λ3-ioda-8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The IUPAC name of 12-(6-methyldibenzofuran-4-yl)-6λ3-ioda-8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 154473158) is 12-(6-methyldibenzofuran-4-yl)-6λ3-ioda-8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

What is the SMILES notation for 12-(6-methyldibenzofuran-4-yl)-6λ3-ioda-8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The canonical SMILES for 12-(6-methyldibenzofuran-4-yl)-6λ3-ioda-8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is Cc1cccc2c1oc1c(-c3ccc4oc5c(c4c3)C=CC=I5)cccc12.

What is the InChIKey of 12-(6-methyldibenzofuran-4-yl)-6λ3-ioda-8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The InChIKey is BVRKMUFKQMDKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15IO2/c1-14-5-2-7-17-18-8-3-6-16(23(18)27-22(14)17)15-10-11-21-20(13-15)19-9-4-12-25-24(19)26-21/h2-13H,1H3.

What are the key properties of 12-(6-methyldibenzofuran-4-yl)-6λ3-ioda-8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

12-(6-methyldibenzofuran-4-yl)-6λ3-ioda-8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 462.29 g/mol, XLogP of 7.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(6-methyldibenzofuran-4-yl)-6λ3-ioda-8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 154473158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).