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

C37H28Cl2FN5O10 — CID 4245088

About 6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluorophenyl)-6-(6-hydroxy-4H-chromen-3-yl)-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-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4245088) has the molecular formula C37H28Cl2FN5O10 and a molecular weight of 792.56 g/mol. Its IUPAC name is 6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluorophenyl)-6-(6-hydroxy-4H-chromen-3-yl)-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-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4245088
• Molecular Formula: C37H28Cl2FN5O10
• Molecular Weight: 792.56 g/mol
• Exact Mass: 791.12
• IUPAC Name: 6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluorophenyl)-6-(6-hydroxy-4H-chromen-3-yl)-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)C4C4=COc5ccc(O)cc5C4)C3C2=O)cc1[N+](=O)[O-]
• InChI: InChI=1S/C37H28Cl2FN5O10/c1-41(2)31-26(44(51)52)13-21(14-27(31)45(53)54)42-32(47)24-9-8-23-25(29(24)33(42)48)15-36(38)34(49)43(20-5-3-19(40)4-6-20)35(50)37(36,39)30(23)18-11-17-12-22(46)7-10-28(17)55-16-18/h3-8,10,12-14,16,24-25,29-30,46H,9,11,15H2,1-2H3
• InChIKey: ZFGBLCBVGZAXIP-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 193.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	792.56
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-(6-hydroxy-4H-chromen-3-yl)-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-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4245088) is 6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluorophenyl)-6-(6-hydroxy-4H-chromen-3-yl)-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-(6-hydroxy-4H-chromen-3-yl)-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-(6-hydroxy-4H-chromen-3-yl)-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)C4C4=COc5ccc(O)cc5C4)C3C2=O)cc1[N+](=O)[O-].

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

The InChIKey is ZFGBLCBVGZAXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28Cl2FN5O10/c1-41(2)31-26(44(51)52)13-21(14-27(31)45(53)54)42-32(47)24-9-8-23-25(29(24)33(42)48)15-36(38)34(49)43(20-5-3-19(40)4-6-20)35(50)37(36,39)30(23)18-11-17-12-22(46)7-10-28(17)55-16-18/h3-8,10,12-14,16,24-25,29-30,46H,9,11,15H2,1-2H3.

What are the key properties of 6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluorophenyl)-6-(6-hydroxy-4H-chromen-3-yl)-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-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 792.56 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 11 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-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4245088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).