6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C34H25Cl3FN5O9 — CID 4118771

About 6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4118771) has the molecular formula C34H25Cl3FN5O9 and a molecular weight of 772.96 g/mol. Its IUPAC name is 6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4118771
• Molecular Formula: C34H25Cl3FN5O9
• Molecular Weight: 772.96 g/mol
• Exact Mass: 771.07
• IUPAC Name: 6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CN(C)c1c([N+](=O)[O-])cc(N2C(=O)C3CC=C4C(CC5(Cl)C(=O)N(c6ccc(F)cc6)C(=O)C5(Cl)C4c4ccc(O)cc4Cl)C3C2=O)cc1[N+](=O)[O-]
• InChI: InChI=1S/C34H25Cl3FN5O9/c1-39(2)28-24(42(49)50)11-17(12-25(28)43(51)52)40-29(45)21-10-9-19-22(26(21)30(40)46)14-33(36)31(47)41(16-5-3-15(38)4-6-16)32(48)34(33,37)27(19)20-8-7-18(44)13-23(20)35/h3-9,11-13,21-22,26-27,44H,10,14H2,1-2H3
• InChIKey: JEOYMJVAUNKQDA-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 184.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.96
LogP ≤ 5	5.84
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': 'alkyl_halide', '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'}

Frequently Asked Questions

What is the IUPAC name of 6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4118771) is 6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CN(C)c1c([N+](=O)[O-])cc(N2C(=O)C3CC=C4C(CC5(Cl)C(=O)N(c6ccc(F)cc6)C(=O)C5(Cl)C4c4ccc(O)cc4Cl)C3C2=O)cc1[N+](=O)[O-].

What is the InChIKey of 6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is JEOYMJVAUNKQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25Cl3FN5O9/c1-39(2)28-24(42(49)50)11-17(12-25(28)43(51)52)40-29(45)21-10-9-19-22(26(21)30(40)46)14-33(36)31(47)41(16-5-3-15(38)4-6-16)32(48)34(33,37)27(19)20-8-7-18(44)13-23(20)35/h3-9,11-13,21-22,26-27,44H,10,14H2,1-2H3.

What are the key properties of 6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 772.96 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4118771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).