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

C50H44ClN5O7 — CID 3587041

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

8-(3-chlorophenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3587041) has the molecular formula C50H44ClN5O7 and a molecular weight of 862.38 g/mol. Its IUPAC name is 8-(3-chlorophenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 8-(3-chlorophenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 3587041
• Molecular Formula: C50H44ClN5O7
• Molecular Weight: 862.38 g/mol
• Exact Mass: 861.29
• IUPAC Name: 8-(3-chlorophenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1cc(C=CC2C3=CCC4C(=O)N(c5ccc(/N=N/c6ccc(N(C)C)cc6)cc5)C(=O)C4C3CC3C(=O)N(c4cccc(Cl)c4)C(=O)C23c2ccccc2)cc(OC)c1O
• InChI: InChI=1S/C50H44ClN5O7/c1-54(2)34-18-14-32(15-19-34)52-53-33-16-20-35(21-17-33)55-46(58)38-23-22-37-39(44(38)48(55)60)28-41-47(59)56(36-12-8-11-31(51)27-36)49(61)50(41,30-9-6-5-7-10-30)40(37)24-13-29-25-42(62-3)45(57)43(26-29)63-4/h5-22,24-27,38-41,44,57H,23,28H2,1-4H3/b24-13?,53-52+
• InChIKey: DFNAOTBYABBFJJ-KOOSWGNJSA-N
• XLogP: 9.46
• TPSA: 141.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.38
LogP ≤ 5	9.46
H-Bond Donors ≤ 5	1
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 8-(3-chlorophenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 8-(3-chlorophenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3587041) is 8-(3-chlorophenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-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 8-(3-chlorophenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 8-(3-chlorophenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(C=CC2C3=CCC4C(=O)N(c5ccc(/N=N/c6ccc(N(C)C)cc6)cc5)C(=O)C4C3CC3C(=O)N(c4cccc(Cl)c4)C(=O)C23c2ccccc2)cc(OC)c1O.

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

The InChIKey is DFNAOTBYABBFJJ-KOOSWGNJSA-N. The full InChI is InChI=1S/C50H44ClN5O7/c1-54(2)34-18-14-32(15-19-34)52-53-33-16-20-35(21-17-33)55-46(58)38-23-22-37-39(44(38)48(55)60)28-41-47(59)56(36-12-8-11-31(51)27-36)49(61)50(41,30-9-6-5-7-10-30)40(37)24-13-29-25-42(62-3)45(57)43(26-29)63-4/h5-22,24-27,38-41,44,57H,23,28H2,1-4H3/b24-13?,53-52+.

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

8-(3-chlorophenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-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 862.38 g/mol, XLogP of 9.46, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3-chlorophenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-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 3587041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).