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

C44H35BrN4O5 — CID 5063030

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

2,8-bis(4-anilinophenyl)-6-(5-bromo-2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 5063030) has the molecular formula C44H35BrN4O5 and a molecular weight of 779.69 g/mol. Its IUPAC name is 2,8-bis(4-anilinophenyl)-6-(5-bromo-2-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-anilinophenyl)-6-(5-bromo-2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 5063030
• Molecular Formula: C44H35BrN4O5
• Molecular Weight: 779.69 g/mol
• Exact Mass: 778.18
• IUPAC Name: 2,8-bis(4-anilinophenyl)-6-(5-bromo-2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: O=C1C2CC=C3C(CC4C(=O)N(c5ccc(Nc6ccccc6)cc5)C(=O)C4C3c3cc(Br)ccc3O)C2C(=O)N1c1ccc(Nc2ccccc2)cc1
• InChI: InChI=1S/C44H35BrN4O5/c45-25-11-22-37(50)35(23-25)38-32-20-21-33-39(43(53)48(41(33)51)30-16-12-28(13-17-30)46-26-7-3-1-4-8-26)34(32)24-36-40(38)44(54)49(42(36)52)31-18-14-29(15-19-31)47-27-9-5-2-6-10-27/h1-20,22-23,33-34,36,38-40,46-47,50H,21,24H2
• InChIKey: AOPPXAUVNQMQIT-UHFFFAOYSA-N
• XLogP: 8.69
• TPSA: 119.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.69
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,8-bis(4-anilinophenyl)-6-(5-bromo-2-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-anilinophenyl)-6-(5-bromo-2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 5063030) is 2,8-bis(4-anilinophenyl)-6-(5-bromo-2-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-anilinophenyl)-6-(5-bromo-2-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-anilinophenyl)-6-(5-bromo-2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is O=C1C2CC=C3C(CC4C(=O)N(c5ccc(Nc6ccccc6)cc5)C(=O)C4C3c3cc(Br)ccc3O)C2C(=O)N1c1ccc(Nc2ccccc2)cc1.

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

The InChIKey is AOPPXAUVNQMQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H35BrN4O5/c45-25-11-22-37(50)35(23-25)38-32-20-21-33-39(43(53)48(41(33)51)30-16-12-28(13-17-30)46-26-7-3-1-4-8-26)34(32)24-36-40(38)44(54)49(42(36)52)31-18-14-29(15-19-31)47-27-9-5-2-6-10-27/h1-20,22-23,33-34,36,38-40,46-47,50H,21,24H2.

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

2,8-bis(4-anilinophenyl)-6-(5-bromo-2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 779.69 g/mol, XLogP of 8.69, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,8-bis(4-anilinophenyl)-6-(5-bromo-2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 5063030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).