6-[4-(2-hydroxyethoxy)phenyl]-2-(4-iodophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

C42H34INO6 — CID 4121030

About 6-[4-(2-hydroxyethoxy)phenyl]-2-(4-iodophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

6-[4-(2-hydroxyethoxy)phenyl]-2-(4-iodophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 4121030) has the molecular formula C42H34INO6 and a molecular weight of 775.64 g/mol. Its IUPAC name is 6-[4-(2-hydroxyethoxy)phenyl]-2-(4-iodophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: 6-[4-(2-hydroxyethoxy)phenyl]-2-(4-iodophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 4121030
• Molecular Formula: C42H34INO6
• Molecular Weight: 775.64 g/mol
• Exact Mass: 775.14
• IUPAC Name: 6-[4-(2-hydroxyethoxy)phenyl]-2-(4-iodophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: O=C1C(c2ccccc2)=CC(=O)C2(c3ccccc3)C1CC1C(=CCC3C(=O)N(c4ccc(I)cc4)C(=O)C31)C2c1ccc(OCCO)cc1
• InChI: InChI=1S/C42H34INO6/c43-28-13-15-29(16-14-28)44-40(48)32-20-19-31-34(37(32)41(44)49)23-35-39(47)33(25-7-3-1-4-8-25)24-36(46)42(35,27-9-5-2-6-10-27)38(31)26-11-17-30(18-12-26)50-22-21-45/h1-19,24,32,34-35,37-38,45H,20-23H2
• InChIKey: LJGQQLHTCGXVPC-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 100.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.64
LogP ≤ 5	6.69
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-(4-iodophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of 6-[4-(2-hydroxyethoxy)phenyl]-2-(4-iodophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 4121030) is 6-[4-(2-hydroxyethoxy)phenyl]-2-(4-iodophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone.

What is the SMILES notation for 6-[4-(2-hydroxyethoxy)phenyl]-2-(4-iodophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for 6-[4-(2-hydroxyethoxy)phenyl]-2-(4-iodophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is O=C1C(c2ccccc2)=CC(=O)C2(c3ccccc3)C1CC1C(=CCC3C(=O)N(c4ccc(I)cc4)C(=O)C31)C2c1ccc(OCCO)cc1.

What is the InChIKey of 6-[4-(2-hydroxyethoxy)phenyl]-2-(4-iodophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is LJGQQLHTCGXVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34INO6/c43-28-13-15-29(16-14-28)44-40(48)32-20-19-31-34(37(32)41(44)49)23-35-39(47)33(25-7-3-1-4-8-25)24-36(46)42(35,27-9-5-2-6-10-27)38(31)26-11-17-30(18-12-26)50-22-21-45/h1-19,24,32,34-35,37-38,45H,20-23H2.

What are the key properties of 6-[4-(2-hydroxyethoxy)phenyl]-2-(4-iodophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

6-[4-(2-hydroxyethoxy)phenyl]-2-(4-iodophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 775.64 g/mol, XLogP of 6.69, 7 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-(4-iodophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 4121030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).