6-(2-hydroxynaphthalen-1-yl)-8-(4-methylanilino)-2-(4-nitrophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C43H34N4O7 — CID 4199935

About 6-(2-hydroxynaphthalen-1-yl)-8-(4-methylanilino)-2-(4-nitrophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6-(2-hydroxynaphthalen-1-yl)-8-(4-methylanilino)-2-(4-nitrophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4199935) has the molecular formula C43H34N4O7 and a molecular weight of 718.77 g/mol. Its IUPAC name is 6-(2-hydroxynaphthalen-1-yl)-8-(4-methylanilino)-2-(4-nitrophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 6-(2-hydroxynaphthalen-1-yl)-8-(4-methylanilino)-2-(4-nitrophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4199935
• Molecular Formula: C43H34N4O7
• Molecular Weight: 718.77 g/mol
• Exact Mass: 718.24
• IUPAC Name: 6-(2-hydroxynaphthalen-1-yl)-8-(4-methylanilino)-2-(4-nitrophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: Cc1ccc(NN2C(=O)C3CC4C(=CCC5C(=O)N(c6ccc([N+](=O)[O-])cc6)C(=O)C54)C(c4c(O)ccc5ccccc45)C3(c3ccccc3)C2=O)cc1
• InChI: InChI=1S/C43H34N4O7/c1-24-11-14-27(15-12-24)44-46-40(50)34-23-33-31(20-21-32-36(33)41(51)45(39(32)49)28-16-18-29(19-17-28)47(53)54)38(43(34,42(46)52)26-8-3-2-4-9-26)37-30-10-6-5-7-25(30)13-22-35(37)48/h2-20,22,32-34,36,38,44,48H,21,23H2,1H3
• InChIKey: KYVVCXZFSHLXLE-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 150.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.77
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 6-(2-hydroxynaphthalen-1-yl)-8-(4-methylanilino)-2-(4-nitrophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 6-(2-hydroxynaphthalen-1-yl)-8-(4-methylanilino)-2-(4-nitrophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4199935) is 6-(2-hydroxynaphthalen-1-yl)-8-(4-methylanilino)-2-(4-nitrophenyl)-6a-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 6-(2-hydroxynaphthalen-1-yl)-8-(4-methylanilino)-2-(4-nitrophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 6-(2-hydroxynaphthalen-1-yl)-8-(4-methylanilino)-2-(4-nitrophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is Cc1ccc(NN2C(=O)C3CC4C(=CCC5C(=O)N(c6ccc([N+](=O)[O-])cc6)C(=O)C54)C(c4c(O)ccc5ccccc45)C3(c3ccccc3)C2=O)cc1.

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

The InChIKey is KYVVCXZFSHLXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H34N4O7/c1-24-11-14-27(15-12-24)44-46-40(50)34-23-33-31(20-21-32-36(33)41(51)45(39(32)49)28-16-18-29(19-17-28)47(53)54)38(43(34,42(46)52)26-8-3-2-4-9-26)37-30-10-6-5-7-25(30)13-22-35(37)48/h2-20,22,32-34,36,38,44,48H,21,23H2,1H3.

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

6-(2-hydroxynaphthalen-1-yl)-8-(4-methylanilino)-2-(4-nitrophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 718.77 g/mol, XLogP of 6.95, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-hydroxynaphthalen-1-yl)-8-(4-methylanilino)-2-(4-nitrophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4199935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).