2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(3-hydroxy-4-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C48H44N6O6 — CID 3617318

About 2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(3-hydroxy-4-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(3-hydroxy-4-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3617318) has the molecular formula C48H44N6O6 and a molecular weight of 800.92 g/mol. Its IUPAC name is 2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(3-hydroxy-4-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(3-hydroxy-4-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 3617318
• Molecular Formula: C48H44N6O6
• Molecular Weight: 800.92 g/mol
• Exact Mass: 800.33
• IUPAC Name: 2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(3-hydroxy-4-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1ccc(C2C3=CCC4C(=O)N(c5ccc(/N=N/c6ccc(N(C)C)cc6)cc5)C(=O)C4C3CC3C(=O)N(Nc4ccc(C)cc4)C(=O)C32c2ccccc2)cc1O
• InChI: InChI=1S/C48H44N6O6/c1-28-10-13-33(14-11-28)51-54-45(57)39-27-38-36(43(29-12-25-41(60-4)40(55)26-29)48(39,47(54)59)30-8-6-5-7-9-30)23-24-37-42(38)46(58)53(44(37)56)35-21-17-32(18-22-35)50-49-31-15-19-34(20-16-31)52(2)3/h5-23,25-26,37-39,42-43,51,55H,24,27H2,1-4H3/b50-49+
• InChIKey: HWBJZWCNDOIDEY-BNEIJSFPSA-N
• XLogP: 8.38
• TPSA: 144.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.92
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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 2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(3-hydroxy-4-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(3-hydroxy-4-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3617318) is 2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(3-hydroxy-4-methoxyphenyl)-8-(4-methylanilino)-6a-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 2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(3-hydroxy-4-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(3-hydroxy-4-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1ccc(C2C3=CCC4C(=O)N(c5ccc(/N=N/c6ccc(N(C)C)cc6)cc5)C(=O)C4C3CC3C(=O)N(Nc4ccc(C)cc4)C(=O)C32c2ccccc2)cc1O.

What is the InChIKey of 2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(3-hydroxy-4-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is HWBJZWCNDOIDEY-BNEIJSFPSA-N. The full InChI is InChI=1S/C48H44N6O6/c1-28-10-13-33(14-11-28)51-54-45(57)39-27-38-36(43(29-12-25-41(60-4)40(55)26-29)48(39,47(54)59)30-8-6-5-7-9-30)23-24-37-42(38)46(58)53(44(37)56)35-21-17-32(18-22-35)50-49-31-15-19-34(20-16-31)52(2)3/h5-23,25-26,37-39,42-43,51,55H,24,27H2,1-4H3/b50-49+.

What are the key properties of 2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(3-hydroxy-4-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(3-hydroxy-4-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 800.92 g/mol, XLogP of 8.38, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(3-hydroxy-4-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 3617318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).