6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(4-hydroxy-2,6-dimethoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C37H35Cl2N5O7 — CID 4110823

About 6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(4-hydroxy-2,6-dimethoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(4-hydroxy-2,6-dimethoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4110823) has the molecular formula C37H35Cl2N5O7 and a molecular weight of 732.62 g/mol. Its IUPAC name is 6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(4-hydroxy-2,6-dimethoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(4-hydroxy-2,6-dimethoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4110823
• Molecular Formula: C37H35Cl2N5O7
• Molecular Weight: 732.62 g/mol
• Exact Mass: 731.19
• IUPAC Name: 6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(4-hydroxy-2,6-dimethoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1cc(O)cc(OC)c1C1C2=CCC3C(=O)N(c4ccc(/N=N/c5ccc(N(C)C)cc5)cc4)C(=O)C3C2CC2(Cl)C(=O)N(C)C(=O)C12Cl
• InChI: InChI=1S/C37H35Cl2N5O7/c1-42(2)21-10-6-19(7-11-21)40-41-20-8-12-22(13-9-20)44-32(46)25-15-14-24-26(29(25)33(44)47)18-36(38)34(48)43(3)35(49)37(36,39)31(24)30-27(50-4)16-23(45)17-28(30)51-5/h6-14,16-17,25-26,29,31,45H,15,18H2,1-5H3/b41-40+
• InChIKey: GHPXHNACUFIHKS-CDJCAARLSA-N
• XLogP: 6.08
• TPSA: 141.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.62
LogP ≤ 5	6.08
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(4-hydroxy-2,6-dimethoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(4-hydroxy-2,6-dimethoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4110823) is 6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(4-hydroxy-2,6-dimethoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(4-hydroxy-2,6-dimethoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(4-hydroxy-2,6-dimethoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(O)cc(OC)c1C1C2=CCC3C(=O)N(c4ccc(/N=N/c5ccc(N(C)C)cc5)cc4)C(=O)C3C2CC2(Cl)C(=O)N(C)C(=O)C12Cl.

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

The InChIKey is GHPXHNACUFIHKS-CDJCAARLSA-N. The full InChI is InChI=1S/C37H35Cl2N5O7/c1-42(2)21-10-6-19(7-11-21)40-41-20-8-12-22(13-9-20)44-32(46)25-15-14-24-26(29(25)33(44)47)18-36(38)34(48)43(3)35(49)37(36,39)31(24)30-27(50-4)16-23(45)17-28(30)51-5/h6-14,16-17,25-26,29,31,45H,15,18H2,1-5H3/b41-40+.

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

6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(4-hydroxy-2,6-dimethoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 732.62 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(4-hydroxy-2,6-dimethoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4110823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).