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

C36H32N8O13 — CID 3415110

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

2,8-bis[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3415110) has the molecular formula C36H32N8O13 and a molecular weight of 784.69 g/mol. Its IUPAC name is 2,8-bis[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 2,8-bis[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 3415110
• Molecular Formula: C36H32N8O13
• Molecular Weight: 784.69 g/mol
• Exact Mass: 784.21
• IUPAC Name: 2,8-bis[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CN(C)c1c([N+](=O)[O-])cc(N2C(=O)C3CC=C4C(CC5C(=O)N(c6cc([N+](=O)[O-])c(N(C)C)c([N+](=O)[O-])c6)C(=O)C5C4c4ccc(O)cc4)C3C2=O)cc1[N+](=O)[O-]
• InChI: InChI=1S/C36H32N8O13/c1-37(2)31-24(41(50)51)11-17(12-25(31)42(52)53)39-33(46)21-10-9-20-22(29(21)35(39)48)15-23-30(28(20)16-5-7-19(45)8-6-16)36(49)40(34(23)47)18-13-26(43(54)55)32(38(3)4)27(14-18)44(56)57/h5-9,11-14,21-23,28-30,45H,10,15H2,1-4H3
• InChIKey: NROHQHLPMCDYMI-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 274.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.69
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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 2,8-bis[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 2,8-bis[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3415110) is 2,8-bis[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

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

The canonical SMILES for 2,8-bis[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CN(C)c1c([N+](=O)[O-])cc(N2C(=O)C3CC=C4C(CC5C(=O)N(c6cc([N+](=O)[O-])c(N(C)C)c([N+](=O)[O-])c6)C(=O)C5C4c4ccc(O)cc4)C3C2=O)cc1[N+](=O)[O-].

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

The InChIKey is NROHQHLPMCDYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N8O13/c1-37(2)31-24(41(50)51)11-17(12-25(31)42(52)53)39-33(46)21-10-9-20-22(29(21)35(39)48)15-23-30(28(20)16-5-7-19(45)8-6-16)36(49)40(34(23)47)18-13-26(43(54)55)32(38(3)4)27(14-18)44(56)57/h5-9,11-14,21-23,28-30,45H,10,15H2,1-4H3.

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

2,8-bis[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 784.69 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2,8-bis[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 3415110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).