6-[4-(2-hydroxyethoxy)phenyl]-2,8-bis(4-iodophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C34H28I2N2O6 — CID 4223911

About 6-[4-(2-hydroxyethoxy)phenyl]-2,8-bis(4-iodophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6-[4-(2-hydroxyethoxy)phenyl]-2,8-bis(4-iodophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4223911) has the molecular formula C34H28I2N2O6 and a molecular weight of 814.41 g/mol. Its IUPAC name is 6-[4-(2-hydroxyethoxy)phenyl]-2,8-bis(4-iodophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 6-[4-(2-hydroxyethoxy)phenyl]-2,8-bis(4-iodophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4223911
• Molecular Formula: C34H28I2N2O6
• Molecular Weight: 814.41 g/mol
• Exact Mass: 814.00
• IUPAC Name: 6-[4-(2-hydroxyethoxy)phenyl]-2,8-bis(4-iodophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: O=C1C2CC=C3C(CC4C(=O)N(c5ccc(I)cc5)C(=O)C4C3c3ccc(OCCO)cc3)C2C(=O)N1c1ccc(I)cc1
• InChI: InChI=1S/C34H28I2N2O6/c35-19-3-7-21(8-4-19)37-31(40)25-14-13-24-26(29(25)33(37)42)17-27-30(28(24)18-1-11-23(12-2-18)44-16-15-39)34(43)38(32(27)41)22-9-5-20(36)6-10-22/h1-13,25-30,39H,14-17H2
• InChIKey: ANSIIMPBYHOVMR-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.41
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-hydroxyethoxy)phenyl]-2,8-bis(4-iodophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 6-[4-(2-hydroxyethoxy)phenyl]-2,8-bis(4-iodophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4223911) is 6-[4-(2-hydroxyethoxy)phenyl]-2,8-bis(4-iodophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 6-[4-(2-hydroxyethoxy)phenyl]-2,8-bis(4-iodophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 6-[4-(2-hydroxyethoxy)phenyl]-2,8-bis(4-iodophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is O=C1C2CC=C3C(CC4C(=O)N(c5ccc(I)cc5)C(=O)C4C3c3ccc(OCCO)cc3)C2C(=O)N1c1ccc(I)cc1.

What is the InChIKey of 6-[4-(2-hydroxyethoxy)phenyl]-2,8-bis(4-iodophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is ANSIIMPBYHOVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28I2N2O6/c35-19-3-7-21(8-4-19)37-31(40)25-14-13-24-26(29(25)33(37)42)17-27-30(28(24)18-1-11-23(12-2-18)44-16-15-39)34(43)38(32(27)41)22-9-5-20(36)6-10-22/h1-13,25-30,39H,14-17H2.

What are the key properties of 6-[4-(2-hydroxyethoxy)phenyl]-2,8-bis(4-iodophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

6-[4-(2-hydroxyethoxy)phenyl]-2,8-bis(4-iodophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 814.41 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(2-hydroxyethoxy)phenyl]-2,8-bis(4-iodophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4223911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).