8-(3-chloro-4-fluorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C39H31ClFN5O9 — CID 3486826

About 8-(3-chloro-4-fluorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

8-(3-chloro-4-fluorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3486826) has the molecular formula C39H31ClFN5O9 and a molecular weight of 768.15 g/mol. Its IUPAC name is 8-(3-chloro-4-fluorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 8-(3-chloro-4-fluorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 3486826
• Molecular Formula: C39H31ClFN5O9
• Molecular Weight: 768.15 g/mol
• Exact Mass: 767.18
• IUPAC Name: 8-(3-chloro-4-fluorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-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(c6ccc(F)c(Cl)c6)C(=O)C5(C)C4c4c(O)ccc5ccccc45)C3C2=O)cc1[N+](=O)[O-]
• InChI: InChI=1S/C39H31ClFN5O9/c1-39-25(36(49)44(38(39)51)19-9-12-27(41)26(40)14-19)17-24-22(33(39)32-21-7-5-4-6-18(21)8-13-30(32)47)10-11-23-31(24)37(50)43(35(23)48)20-15-28(45(52)53)34(42(2)3)29(16-20)46(54)55/h4-10,12-16,23-25,31,33,47H,11,17H2,1-3H3
• InChIKey: NRSSKMJLWVVQDG-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 184.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.15
LogP ≤ 5	6.66
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-chloro-4-fluorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 8-(3-chloro-4-fluorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3486826) is 8-(3-chloro-4-fluorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-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-chloro-4-fluorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 8-(3-chloro-4-fluorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-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(c6ccc(F)c(Cl)c6)C(=O)C5(C)C4c4c(O)ccc5ccccc45)C3C2=O)cc1[N+](=O)[O-].

What is the InChIKey of 8-(3-chloro-4-fluorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is NRSSKMJLWVVQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31ClFN5O9/c1-39-25(36(49)44(38(39)51)19-9-12-27(41)26(40)14-19)17-24-22(33(39)32-21-7-5-4-6-18(21)8-13-30(32)47)10-11-23-31(24)37(50)43(35(23)48)20-15-28(45(52)53)34(42(2)3)29(16-20)46(54)55/h4-10,12-16,23-25,31,33,47H,11,17H2,1-3H3.

What are the key properties of 8-(3-chloro-4-fluorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

8-(3-chloro-4-fluorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 768.15 g/mol, XLogP of 6.66, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3-chloro-4-fluorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 3486826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).