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

C35H31N5O9 — CID 4299561

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

2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4299561) has the molecular formula C35H31N5O9 and a molecular weight of 665.66 g/mol. Its IUPAC name is 2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4299561
• Molecular Formula: C35H31N5O9
• Molecular Weight: 665.66 g/mol
• Exact Mass: 665.21
• IUPAC Name: 2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxyphenyl)-6a-methyl-8-phenyl-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(c6ccccc6)C(=O)C5(C)C4c4ccc(O)cc4)C3C2=O)cc1[N+](=O)[O-]
• InChI: InChI=1S/C35H31N5O9/c1-35-25(32(43)38(34(35)45)19-7-5-4-6-8-19)17-24-22(29(35)18-9-11-21(41)12-10-18)13-14-23-28(24)33(44)37(31(23)42)20-15-26(39(46)47)30(36(2)3)27(16-20)40(48)49/h4-13,15-16,23-25,28-29,41H,14,17H2,1-3H3
• InChIKey: IUAHLVWSKWJVTC-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 184.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.66
LogP ≤ 5	4.71
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 2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4299561) is 2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

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

The canonical SMILES for 2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxyphenyl)-6a-methyl-8-phenyl-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(c6ccccc6)C(=O)C5(C)C4c4ccc(O)cc4)C3C2=O)cc1[N+](=O)[O-].

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

The InChIKey is IUAHLVWSKWJVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N5O9/c1-35-25(32(43)38(34(35)45)19-7-5-4-6-8-19)17-24-22(29(35)18-9-11-21(41)12-10-18)13-14-23-28(24)33(44)37(31(23)42)20-15-26(39(46)47)30(36(2)3)27(16-20)40(48)49/h4-13,15-16,23-25,28-29,41H,14,17H2,1-3H3.

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

2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 665.66 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4299561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).