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

C37H30Cl2FN5O9 — CID 5254550

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

6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluorophenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 5254550) has the molecular formula C37H30Cl2FN5O9 and a molecular weight of 778.58 g/mol. Its IUPAC name is 6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluorophenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluorophenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 5254550
• Molecular Formula: C37H30Cl2FN5O9
• Molecular Weight: 778.58 g/mol
• Exact Mass: 777.14
• IUPAC Name: 6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluorophenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: C=CCc1cccc(C2C3=CCC4C(=O)N(c5cc([N+](=O)[O-])c(N(C)C)c([N+](=O)[O-])c5)C(=O)C4C3CC3(Cl)C(=O)N(c4ccc(F)cc4)C(=O)C23Cl)c1O
• InChI: InChI=1S/C37H30Cl2FN5O9/c1-4-6-18-7-5-8-24(31(18)46)29-22-13-14-23-28(25(22)17-36(38)34(49)43(35(50)37(29,36)39)20-11-9-19(40)10-12-20)33(48)42(32(23)47)21-15-26(44(51)52)30(41(2)3)27(16-21)45(53)54/h4-5,7-13,15-16,23,25,28-29,46H,1,6,14,17H2,2-3H3
• InChIKey: YJYQJKDAROSAIY-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 184.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.58
LogP ≤ 5	5.91
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-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluorophenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluorophenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 5254550) is 6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluorophenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-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-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluorophenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluorophenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is C=CCc1cccc(C2C3=CCC4C(=O)N(c5cc([N+](=O)[O-])c(N(C)C)c([N+](=O)[O-])c5)C(=O)C4C3CC3(Cl)C(=O)N(c4ccc(F)cc4)C(=O)C23Cl)c1O.

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

The InChIKey is YJYQJKDAROSAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30Cl2FN5O9/c1-4-6-18-7-5-8-24(31(18)46)29-22-13-14-23-28(25(22)17-36(38)34(49)43(35(50)37(29,36)39)20-11-9-19(40)10-12-20)33(48)42(32(23)47)21-15-26(44(51)52)30(41(2)3)27(16-21)45(53)54/h4-5,7-13,15-16,23,25,28-29,46H,1,6,14,17H2,2-3H3.

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

6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluorophenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 778.58 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluorophenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 5254550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).