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

C41H34ClN5O9 — CID 4589637

About 8-(3-chlorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxy-3-methylphenyl)-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-(2-hydroxy-3-methylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4589637) has the molecular formula C41H34ClN5O9 and a molecular weight of 776.20 g/mol. Its IUPAC name is 8-(3-chlorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxy-3-methylphenyl)-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-(2-hydroxy-3-methylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4589637
• Molecular Formula: C41H34ClN5O9
• Molecular Weight: 776.20 g/mol
• Exact Mass: 775.20
• IUPAC Name: 8-(3-chlorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxy-3-methylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: Cc1cccc(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)c1O
• InChI: InChI=1S/C41H34ClN5O9/c1-21-9-7-14-28(36(21)48)34-26-15-16-27-33(39(51)44(37(27)49)25-18-31(46(53)54)35(43(2)3)32(19-25)47(55)56)29(26)20-30-38(50)45(24-13-8-12-23(42)17-24)40(52)41(30,34)22-10-5-4-6-11-22/h4-15,17-19,27,29-30,33-34,48H,16,20H2,1-3H3
• InChIKey: GBXCXSGZFVCCAN-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 184.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.20
LogP ≤ 5	6.60
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': '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-(2-hydroxy-3-methylphenyl)-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-(2-hydroxy-3-methylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4589637) is 8-(3-chlorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxy-3-methylphenyl)-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-(2-hydroxy-3-methylphenyl)-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-(2-hydroxy-3-methylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is Cc1cccc(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)c1O.

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

The InChIKey is GBXCXSGZFVCCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34ClN5O9/c1-21-9-7-14-28(36(21)48)34-26-15-16-27-33(39(51)44(37(27)49)25-18-31(46(53)54)35(43(2)3)32(19-25)47(55)56)29(26)20-30-38(50)45(24-13-8-12-23(42)17-24)40(52)41(30,34)22-10-5-4-6-11-22/h4-15,17-19,27,29-30,33-34,48H,16,20H2,1-3H3.

What are the key properties of 8-(3-chlorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxy-3-methylphenyl)-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-(2-hydroxy-3-methylphenyl)-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 776.20 g/mol, XLogP of 6.60, 7 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-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxy-3-methylphenyl)-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 4589637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).