(3aS,6S,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-8-(2,4-dichloroanilino)-6-(4-hydroxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C45H36Cl2N4O6 — CID 6654859

About (3aS,6S,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-8-(2,4-dichloroanilino)-6-(4-hydroxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6S,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-8-(2,4-dichloroanilino)-6-(4-hydroxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6654859) has the molecular formula C45H36Cl2N4O6 and a molecular weight of 799.71 g/mol. Its IUPAC name is (3aS,6S,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-8-(2,4-dichloroanilino)-6-(4-hydroxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: (3aS,6S,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-8-(2,4-dichloroanilino)-6-(4-hydroxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6654859
• Molecular Formula: C45H36Cl2N4O6
• Molecular Weight: 799.71 g/mol
• Exact Mass: 798.20
• IUPAC Name: (3aS,6S,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-8-(2,4-dichloroanilino)-6-(4-hydroxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1ccc([C@@]23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)[C@@H]2C[C@@H]2C(=CC[C@@H]4C(=O)N(c5ccc(Nc6ccccc6)cc5)C(=O)[C@@H]42)[C@@H]3c2ccc(O)cc2)cc1
• InChI: InChI=1S/C45H36Cl2N4O6/c1-57-32-18-9-26(10-19-32)45-36(42(54)51(44(45)56)49-38-22-11-27(46)23-37(38)47)24-35-33(40(45)25-7-16-31(52)17-8-25)20-21-34-39(35)43(55)50(41(34)53)30-14-12-29(13-15-30)48-28-5-3-2-4-6-28/h2-20,22-23,34-36,39-40,48-49,52H,21,24H2,1H3/t34-,35+,36-,39-,40-,45+/m0/s1
• InChIKey: OANLSFORGOSZQE-YOWPUFBSSA-N
• XLogP: 8.64
• TPSA: 128.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.71
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS,6S,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-8-(2,4-dichloroanilino)-6-(4-hydroxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of (3aS,6S,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-8-(2,4-dichloroanilino)-6-(4-hydroxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6654859) is (3aS,6S,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-8-(2,4-dichloroanilino)-6-(4-hydroxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for (3aS,6S,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-8-(2,4-dichloroanilino)-6-(4-hydroxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for (3aS,6S,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-8-(2,4-dichloroanilino)-6-(4-hydroxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1ccc([C@@]23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)[C@@H]2C[C@@H]2C(=CC[C@@H]4C(=O)N(c5ccc(Nc6ccccc6)cc5)C(=O)[C@@H]42)[C@@H]3c2ccc(O)cc2)cc1.

What is the InChIKey of (3aS,6S,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-8-(2,4-dichloroanilino)-6-(4-hydroxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is OANLSFORGOSZQE-YOWPUFBSSA-N. The full InChI is InChI=1S/C45H36Cl2N4O6/c1-57-32-18-9-26(10-19-32)45-36(42(54)51(44(45)56)49-38-22-11-27(46)23-37(38)47)24-35-33(40(45)25-7-16-31(52)17-8-25)20-21-34-39(35)43(55)50(41(34)53)30-14-12-29(13-15-30)48-28-5-3-2-4-6-28/h2-20,22-23,34-36,39-40,48-49,52H,21,24H2,1H3/t34-,35+,36-,39-,40-,45+/m0/s1.

What are the key properties of (3aS,6S,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-8-(2,4-dichloroanilino)-6-(4-hydroxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

(3aS,6S,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-8-(2,4-dichloroanilino)-6-(4-hydroxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 799.71 g/mol, XLogP of 8.64, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6S,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-8-(2,4-dichloroanilino)-6-(4-hydroxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6654859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).