6-(4-hydroxynaphthalen-1-yl)-2-(4-iodophenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C37H29IN2O5 — CID 4200875

About 6-(4-hydroxynaphthalen-1-yl)-2-(4-iodophenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6-(4-hydroxynaphthalen-1-yl)-2-(4-iodophenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4200875) has the molecular formula C37H29IN2O5 and a molecular weight of 708.55 g/mol. Its IUPAC name is 6-(4-hydroxynaphthalen-1-yl)-2-(4-iodophenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 6-(4-hydroxynaphthalen-1-yl)-2-(4-iodophenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4200875
• Molecular Formula: C37H29IN2O5
• Molecular Weight: 708.55 g/mol
• Exact Mass: 708.11
• IUPAC Name: 6-(4-hydroxynaphthalen-1-yl)-2-(4-iodophenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CC12C(=O)N(c3ccccc3)C(=O)C1CC1C(=CCC3C(=O)N(c4ccc(I)cc4)C(=O)C31)C2c1ccc(O)c2ccccc12
• InChI: InChI=1S/C37H29IN2O5/c1-37-29(34(43)40(36(37)45)21-7-3-2-4-8-21)19-28-26(32(37)25-17-18-30(41)24-10-6-5-9-23(24)25)15-16-27-31(28)35(44)39(33(27)42)22-13-11-20(38)12-14-22/h2-15,17-18,27-29,31-32,41H,16,19H2,1H3
• InChIKey: CWFJZPZNAFRGBJ-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.55
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-hydroxynaphthalen-1-yl)-2-(4-iodophenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 6-(4-hydroxynaphthalen-1-yl)-2-(4-iodophenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4200875) is 6-(4-hydroxynaphthalen-1-yl)-2-(4-iodophenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 6-(4-hydroxynaphthalen-1-yl)-2-(4-iodophenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 6-(4-hydroxynaphthalen-1-yl)-2-(4-iodophenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CC12C(=O)N(c3ccccc3)C(=O)C1CC1C(=CCC3C(=O)N(c4ccc(I)cc4)C(=O)C31)C2c1ccc(O)c2ccccc12.

What is the InChIKey of 6-(4-hydroxynaphthalen-1-yl)-2-(4-iodophenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is CWFJZPZNAFRGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29IN2O5/c1-37-29(34(43)40(36(37)45)21-7-3-2-4-8-21)19-28-26(32(37)25-17-18-30(41)24-10-6-5-9-23(24)25)15-16-27-31(28)35(44)39(33(27)42)22-13-11-20(38)12-14-22/h2-15,17-18,27-29,31-32,41H,16,19H2,1H3.

What are the key properties of 6-(4-hydroxynaphthalen-1-yl)-2-(4-iodophenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

6-(4-hydroxynaphthalen-1-yl)-2-(4-iodophenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 708.55 g/mol, XLogP of 6.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-hydroxynaphthalen-1-yl)-2-(4-iodophenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4200875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).