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

C47H38ClFN6O10 — CID 5061862

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

6a-(4-chlorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluoroanilino)-6-(2-hydroxy-4-phenylmethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 5061862) has the molecular formula C47H38ClFN6O10 and a molecular weight of 901.30 g/mol. Its IUPAC name is 6a-(4-chlorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluoroanilino)-6-(2-hydroxy-4-phenylmethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 6a-(4-chlorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluoroanilino)-6-(2-hydroxy-4-phenylmethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 5061862
• Molecular Formula: C47H38ClFN6O10
• Molecular Weight: 901.30 g/mol
• Exact Mass: 900.23
• IUPAC Name: 6a-(4-chlorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluoroanilino)-6-(2-hydroxy-4-phenylmethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CN(C)c1c([N+](=O)[O-])cc(N2C(=O)C3CC=C4C(CC5C(=O)N(Nc6ccc(F)cc6)C(=O)C5(c5ccc(Cl)cc5)C4c4ccc(OCc5ccccc5)cc4O)C3C2=O)cc1[N+](=O)[O-]
• InChI: InChI=1S/C47H38ClFN6O10/c1-51(2)42-37(54(61)62)20-30(21-38(42)55(63)64)52-43(57)34-19-18-32-35(40(34)45(52)59)23-36-44(58)53(50-29-14-12-28(49)13-15-29)46(60)47(36,26-8-10-27(48)11-9-26)41(32)33-17-16-31(22-39(33)56)65-24-25-6-4-3-5-7-25/h3-18,20-22,34-36,40-41,50,56H,19,23-24H2,1-2H3
• InChIKey: OIHMXHDXJNVZQK-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 205.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	901.30
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of 6a-(4-chlorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluoroanilino)-6-(2-hydroxy-4-phenylmethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 5061862) is 6a-(4-chlorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluoroanilino)-6-(2-hydroxy-4-phenylmethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 6a-(4-chlorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluoroanilino)-6-(2-hydroxy-4-phenylmethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 6a-(4-chlorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluoroanilino)-6-(2-hydroxy-4-phenylmethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CN(C)c1c([N+](=O)[O-])cc(N2C(=O)C3CC=C4C(CC5C(=O)N(Nc6ccc(F)cc6)C(=O)C5(c5ccc(Cl)cc5)C4c4ccc(OCc5ccccc5)cc4O)C3C2=O)cc1[N+](=O)[O-].

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

The InChIKey is OIHMXHDXJNVZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H38ClFN6O10/c1-51(2)42-37(54(61)62)20-30(21-38(42)55(63)64)52-43(57)34-19-18-32-35(40(34)45(52)59)23-36-44(58)53(50-29-14-12-28(49)13-15-29)46(60)47(36,26-8-10-27(48)11-9-26)41(32)33-17-16-31(22-39(33)56)65-24-25-6-4-3-5-7-25/h3-18,20-22,34-36,40-41,50,56H,19,23-24H2,1-2H3.

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

6a-(4-chlorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluoroanilino)-6-(2-hydroxy-4-phenylmethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 901.30 g/mol, XLogP of 7.84, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6a-(4-chlorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluoroanilino)-6-(2-hydroxy-4-phenylmethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 5061862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).