4,8-diiodopyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;bis(2,6-dimethoxynaphthalene)

C34H26I2N2O8 — CID 139043736

About 4,8-diiodopyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;bis(2,6-dimethoxynaphthalene)

4,8-diiodopyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;bis(2,6-dimethoxynaphthalene) (PubChem CID 139043736) has the molecular formula C34H26I2N2O8 and a molecular weight of 844.40 g/mol. Its IUPAC name is 4,8-diiodopyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;bis(2,6-dimethoxynaphthalene).

Molecular Properties

• Compound Name: 4,8-diiodopyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;bis(2,6-dimethoxynaphthalene)
• PubChem CID: 139043736
• Molecular Formula: C34H26I2N2O8
• Molecular Weight: 844.40 g/mol
• Exact Mass: 843.98
• IUPAC Name: 4,8-diiodopyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;bis(2,6-dimethoxynaphthalene)
• SMILES: COc1ccc2cc(OC)ccc2c1.COc1ccc2cc(OC)ccc2c1.O=c1[nH]c(=O)c2c(I)c3c(=O)[nH]c(=O)c3c(I)c12
• InChI: InChI=1S/2C12H12O2.C10H2I2N2O4/c2*1-13-11-5-3-10-8-12(14-2)6-4-9(10)7-11;11-5-1-2(8(16)13-7(1)15)6(12)4-3(5)9(17)14-10(4)18/h2*3-8H,1-2H3;(H,13,15,16)(H,14,17,18)
• InChIKey: XUYGVIIIYNKJII-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 136.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.40
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,8-diiodopyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;bis(2,6-dimethoxynaphthalene)?

The IUPAC name of 4,8-diiodopyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;bis(2,6-dimethoxynaphthalene) (CID 139043736) is 4,8-diiodopyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;bis(2,6-dimethoxynaphthalene).

What is the SMILES notation for 4,8-diiodopyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;bis(2,6-dimethoxynaphthalene)?

The canonical SMILES for 4,8-diiodopyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;bis(2,6-dimethoxynaphthalene) is COc1ccc2cc(OC)ccc2c1.COc1ccc2cc(OC)ccc2c1.O=c1[nH]c(=O)c2c(I)c3c(=O)[nH]c(=O)c3c(I)c12.

What is the InChIKey of 4,8-diiodopyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;bis(2,6-dimethoxynaphthalene)?

The InChIKey is XUYGVIIIYNKJII-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H12O2.C10H2I2N2O4/c2*1-13-11-5-3-10-8-12(14-2)6-4-9(10)7-11;11-5-1-2(8(16)13-7(1)15)6(12)4-3(5)9(17)14-10(4)18/h2*3-8H,1-2H3;(H,13,15,16)(H,14,17,18).

What are the key properties of 4,8-diiodopyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;bis(2,6-dimethoxynaphthalene)?

4,8-diiodopyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;bis(2,6-dimethoxynaphthalene) has a molecular weight of 844.40 g/mol, XLogP of 5.89, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4,8-diiodopyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;bis(2,6-dimethoxynaphthalene) is sourced from PubChem (CID 139043736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).