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

C41H34ClN5O10 — CID 4122925

About 8-(3-chlorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(3-hydroxy-4-methoxyphenyl)-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-(dimethylamino)-3,5-dinitrophenyl]-6-(3-hydroxy-4-methoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4122925) has the molecular formula C41H34ClN5O10 and a molecular weight of 792.20 g/mol. Its IUPAC name is 8-(3-chlorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(3-hydroxy-4-methoxyphenyl)-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-(dimethylamino)-3,5-dinitrophenyl]-6-(3-hydroxy-4-methoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4122925
• Molecular Formula: C41H34ClN5O10
• Molecular Weight: 792.20 g/mol
• Exact Mass: 791.20
• IUPAC Name: 8-(3-chlorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(3-hydroxy-4-methoxyphenyl)-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(c5cc([N+](=O)[O-])c(N(C)C)c([N+](=O)[O-])c5)C(=O)C4C3CC3C(=O)N(c4cccc(Cl)c4)C(=O)C32c2ccccc2)cc1O
• InChI: InChI=1S/C41H34ClN5O10/c1-43(2)36-30(46(53)54)18-25(19-31(36)47(55)56)44-37(49)27-14-13-26-28(34(27)39(44)51)20-29-38(50)45(24-11-7-10-23(42)17-24)40(52)41(29,22-8-5-4-6-9-22)35(26)21-12-15-33(57-3)32(48)16-21/h4-13,15-19,27-29,34-35,48H,14,20H2,1-3H3
• InChIKey: UPIMXVOEMQECPK-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 193.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	792.20
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(3-chlorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(3-hydroxy-4-methoxyphenyl)-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-(dimethylamino)-3,5-dinitrophenyl]-6-(3-hydroxy-4-methoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4122925) is 8-(3-chlorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(3-hydroxy-4-methoxyphenyl)-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-(dimethylamino)-3,5-dinitrophenyl]-6-(3-hydroxy-4-methoxyphenyl)-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-(dimethylamino)-3,5-dinitrophenyl]-6-(3-hydroxy-4-methoxyphenyl)-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(c5cc([N+](=O)[O-])c(N(C)C)c([N+](=O)[O-])c5)C(=O)C4C3CC3C(=O)N(c4cccc(Cl)c4)C(=O)C32c2ccccc2)cc1O.

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

The InChIKey is UPIMXVOEMQECPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34ClN5O10/c1-43(2)36-30(46(53)54)18-25(19-31(36)47(55)56)44-37(49)27-14-13-26-28(34(27)39(44)51)20-29-38(50)45(24-11-7-10-23(42)17-24)40(52)41(29,22-8-5-4-6-9-22)35(26)21-12-15-33(57-3)32(48)16-21/h4-13,15-19,27-29,34-35,48H,14,20H2,1-3H3.

What are the key properties of 8-(3-chlorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(3-hydroxy-4-methoxyphenyl)-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-(dimethylamino)-3,5-dinitrophenyl]-6-(3-hydroxy-4-methoxyphenyl)-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 792.20 g/mol, XLogP of 6.30, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3-chlorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(3-hydroxy-4-methoxyphenyl)-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 4122925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).