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

C43H34BrN3O5 — CID 6654047

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

(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-bromophenyl)-6-(4-hydroxynaphthalen-1-yl)-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 6654047) has the molecular formula C43H34BrN3O5 and a molecular weight of 752.67 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-bromophenyl)-6-(4-hydroxynaphthalen-1-yl)-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: (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-bromophenyl)-6-(4-hydroxynaphthalen-1-yl)-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: 6654047
• Molecular Formula: C43H34BrN3O5
• Molecular Weight: 752.67 g/mol
• Exact Mass: 751.17
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-bromophenyl)-6-(4-hydroxynaphthalen-1-yl)-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)[C@@H]3C[C@@H]4C(=CC[C@@H]5C(=O)N(c6ccc(Br)cc6)C(=O)[C@@H]54)[C@H](c4ccc(O)c5ccccc45)[C@]3(c3ccccc3)C2=O)cc1
• InChI: InChI=1S/C43H34BrN3O5/c1-24-11-15-27(16-12-24)45-47-40(50)35-23-34-32(19-20-33-37(34)41(51)46(39(33)49)28-17-13-26(44)14-18-28)38(43(35,42(47)52)25-7-3-2-4-8-25)31-21-22-36(48)30-10-6-5-9-29(30)31/h2-19,21-22,33-35,37-38,45,48H,20,23H2,1H3/t33-,34+,35-,37-,38-,43+/m0/s1
• InChIKey: YYWBSYJYPLVKTM-VAGZGUIASA-N
• XLogP: 7.81
• TPSA: 107.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.67
LogP ≤ 5	7.81
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 (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-bromophenyl)-6-(4-hydroxynaphthalen-1-yl)-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 (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-bromophenyl)-6-(4-hydroxynaphthalen-1-yl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6654047) is (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-bromophenyl)-6-(4-hydroxynaphthalen-1-yl)-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 (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-bromophenyl)-6-(4-hydroxynaphthalen-1-yl)-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 (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-bromophenyl)-6-(4-hydroxynaphthalen-1-yl)-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)[C@@H]3C[C@@H]4C(=CC[C@@H]5C(=O)N(c6ccc(Br)cc6)C(=O)[C@@H]54)[C@H](c4ccc(O)c5ccccc45)[C@]3(c3ccccc3)C2=O)cc1.

What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-bromophenyl)-6-(4-hydroxynaphthalen-1-yl)-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 YYWBSYJYPLVKTM-VAGZGUIASA-N. The full InChI is InChI=1S/C43H34BrN3O5/c1-24-11-15-27(16-12-24)45-47-40(50)35-23-34-32(19-20-33-37(34)41(51)46(39(33)49)28-17-13-26(44)14-18-28)38(43(35,42(47)52)25-7-3-2-4-8-25)31-21-22-36(48)30-10-6-5-9-29(30)31/h2-19,21-22,33-35,37-38,45,48H,20,23H2,1H3/t33-,34+,35-,37-,38-,43+/m0/s1.

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

(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-bromophenyl)-6-(4-hydroxynaphthalen-1-yl)-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 752.67 g/mol, XLogP of 7.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-bromophenyl)-6-(4-hydroxynaphthalen-1-yl)-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 6654047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).