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

C40H31BrClFN6O9 — CID 5069212

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

6-(5-bromo-2-hydroxyphenyl)-6a-(4-chlorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 5069212) has the molecular formula C40H31BrClFN6O9 and a molecular weight of 874.08 g/mol. Its IUPAC name is 6-(5-bromo-2-hydroxyphenyl)-6a-(4-chlorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 6-(5-bromo-2-hydroxyphenyl)-6a-(4-chlorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 5069212
• Molecular Formula: C40H31BrClFN6O9
• Molecular Weight: 874.08 g/mol
• Exact Mass: 872.10
• IUPAC Name: 6-(5-bromo-2-hydroxyphenyl)-6a-(4-chlorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluoroanilino)-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)C4c4cc(Br)ccc4O)C3C2=O)cc1[N+](=O)[O-]
• InChI: InChI=1S/C40H31BrClFN6O9/c1-45(2)35-30(48(55)56)16-24(17-31(35)49(57)58)46-36(51)26-13-12-25-27(33(26)38(46)53)18-29-37(52)47(44-23-10-8-22(43)9-11-23)39(54)40(29,19-3-6-21(42)7-4-19)34(25)28-15-20(41)5-14-32(28)50/h3-12,14-17,26-27,29,33-34,44,50H,13,18H2,1-2H3
• InChIKey: RQDBSVMPBXGGED-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 196.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	874.08
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	2
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 6-(5-bromo-2-hydroxyphenyl)-6a-(4-chlorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 6-(5-bromo-2-hydroxyphenyl)-6a-(4-chlorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 5069212) is 6-(5-bromo-2-hydroxyphenyl)-6a-(4-chlorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

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

The canonical SMILES for 6-(5-bromo-2-hydroxyphenyl)-6a-(4-chlorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluoroanilino)-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)C4c4cc(Br)ccc4O)C3C2=O)cc1[N+](=O)[O-].

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

The InChIKey is RQDBSVMPBXGGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H31BrClFN6O9/c1-45(2)35-30(48(55)56)16-24(17-31(35)49(57)58)46-36(51)26-13-12-25-27(33(26)38(46)53)18-29-37(52)47(44-23-10-8-22(43)9-11-23)39(54)40(29,19-3-6-21(42)7-4-19)34(25)28-15-20(41)5-14-32(28)50/h3-12,14-17,26-27,29,33-34,44,50H,13,18H2,1-2H3.

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

6-(5-bromo-2-hydroxyphenyl)-6a-(4-chlorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 874.08 g/mol, XLogP of 7.02, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-bromo-2-hydroxyphenyl)-6a-(4-chlorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 5069212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).