8-(2,4-dichloroanilino)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxynaphthalen-1-yl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C45H36Cl2N6O10 — CID 4178350

About 8-(2,4-dichloroanilino)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxynaphthalen-1-yl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

8-(2,4-dichloroanilino)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxynaphthalen-1-yl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4178350) has the molecular formula C45H36Cl2N6O10 and a molecular weight of 891.72 g/mol. Its IUPAC name is 8-(2,4-dichloroanilino)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxynaphthalen-1-yl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 8-(2,4-dichloroanilino)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxynaphthalen-1-yl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4178350
• Molecular Formula: C45H36Cl2N6O10
• Molecular Weight: 891.72 g/mol
• Exact Mass: 890.19
• IUPAC Name: 8-(2,4-dichloroanilino)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxynaphthalen-1-yl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1ccc(C23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)C2CC2C(=CCC4C(=O)N(c5cc([N+](=O)[O-])c(N(C)C)c([N+](=O)[O-])c5)C(=O)C42)C3c2ccc(O)c3ccccc23)cc1
• InChI: InChI=1S/C45H36Cl2N6O10/c1-49(2)40-35(52(59)60)19-24(20-36(40)53(61)62)50-41(55)30-14-13-29-31(38(30)43(50)57)21-32-42(56)51(48-34-16-10-23(46)18-33(34)47)44(58)45(32,22-8-11-25(63-3)12-9-22)39(29)28-15-17-37(54)27-7-5-4-6-26(27)28/h4-13,15-20,30-32,38-39,48,54H,14,21H2,1-3H3
• InChIKey: BAAKEJMQHPIBPU-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 205.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.72
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 8-(2,4-dichloroanilino)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxynaphthalen-1-yl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 8-(2,4-dichloroanilino)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxynaphthalen-1-yl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4178350) is 8-(2,4-dichloroanilino)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxynaphthalen-1-yl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

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

The canonical SMILES for 8-(2,4-dichloroanilino)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxynaphthalen-1-yl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1ccc(C23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)C2CC2C(=CCC4C(=O)N(c5cc([N+](=O)[O-])c(N(C)C)c([N+](=O)[O-])c5)C(=O)C42)C3c2ccc(O)c3ccccc23)cc1.

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

The InChIKey is BAAKEJMQHPIBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H36Cl2N6O10/c1-49(2)40-35(52(59)60)19-24(20-36(40)53(61)62)50-41(55)30-14-13-29-31(38(30)43(50)57)21-32-42(56)51(48-34-16-10-23(46)18-33(34)47)44(58)45(32,22-8-11-25(63-3)12-9-22)39(29)28-15-17-37(54)27-7-5-4-6-26(27)28/h4-13,15-20,30-32,38-39,48,54H,14,21H2,1-3H3.

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

8-(2,4-dichloroanilino)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxynaphthalen-1-yl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 891.72 g/mol, XLogP of 7.93, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2,4-dichloroanilino)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxynaphthalen-1-yl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4178350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).