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

C39H31BrClN3O5 — CID 4148766

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

2-(4-bromophenyl)-6-(2-chloro-4-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4148766) has the molecular formula C39H31BrClN3O5 and a molecular weight of 737.05 g/mol. Its IUPAC name is 2-(4-bromophenyl)-6-(2-chloro-4-hydroxyphenyl)-8-(4-methylanilino)-6a-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-bromophenyl)-6-(2-chloro-4-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4148766
• Molecular Formula: C39H31BrClN3O5
• Molecular Weight: 737.05 g/mol
• Exact Mass: 735.11
• IUPAC Name: 2-(4-bromophenyl)-6-(2-chloro-4-hydroxyphenyl)-8-(4-methylanilino)-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(Br)cc6)C(=O)C54)C(c4ccc(O)cc4Cl)C3(c3ccccc3)C2=O)cc1
• InChI: InChI=1S/C39H31BrClN3O5/c1-21-7-11-24(12-8-21)42-44-36(47)31-20-30-27(17-18-29-33(30)37(48)43(35(29)46)25-13-9-23(40)10-14-25)34(28-16-15-26(45)19-32(28)41)39(31,38(44)49)22-5-3-2-4-6-22/h2-17,19,29-31,33-34,42,45H,18,20H2,1H3
• InChIKey: LLYLTUPYWODROW-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 107.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.05
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(4-bromophenyl)-6-(2-chloro-4-hydroxyphenyl)-8-(4-methylanilino)-6a-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-bromophenyl)-6-(2-chloro-4-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4148766) is 2-(4-bromophenyl)-6-(2-chloro-4-hydroxyphenyl)-8-(4-methylanilino)-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 2-(4-bromophenyl)-6-(2-chloro-4-hydroxyphenyl)-8-(4-methylanilino)-6a-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-bromophenyl)-6-(2-chloro-4-hydroxyphenyl)-8-(4-methylanilino)-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(Br)cc6)C(=O)C54)C(c4ccc(O)cc4Cl)C3(c3ccccc3)C2=O)cc1.

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

The InChIKey is LLYLTUPYWODROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31BrClN3O5/c1-21-7-11-24(12-8-21)42-44-36(47)31-20-30-27(17-18-29-33(30)37(48)43(35(29)46)25-13-9-23(40)10-14-25)34(28-16-15-26(45)19-32(28)41)39(31,38(44)49)22-5-3-2-4-6-22/h2-17,19,29-31,33-34,42,45H,18,20H2,1H3.

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

2-(4-bromophenyl)-6-(2-chloro-4-hydroxyphenyl)-8-(4-methylanilino)-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 737.05 g/mol, XLogP of 7.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromophenyl)-6-(2-chloro-4-hydroxyphenyl)-8-(4-methylanilino)-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 4148766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).