(3aS,6R,11aS,11bR)-2-(4-anilinophenyl)-9-bromo-6-(5-bromo-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C34H24Br2N2O5 — CID 6662041

About (3aS,6R,11aS,11bR)-2-(4-anilinophenyl)-9-bromo-6-(5-bromo-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

(3aS,6R,11aS,11bR)-2-(4-anilinophenyl)-9-bromo-6-(5-bromo-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6662041) has the molecular formula C34H24Br2N2O5 and a molecular weight of 700.38 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-2-(4-anilinophenyl)-9-bromo-6-(5-bromo-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: (3aS,6R,11aS,11bR)-2-(4-anilinophenyl)-9-bromo-6-(5-bromo-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6662041
• Molecular Formula: C34H24Br2N2O5
• Molecular Weight: 700.38 g/mol
• Exact Mass: 698.01
• IUPAC Name: (3aS,6R,11aS,11bR)-2-(4-anilinophenyl)-9-bromo-6-(5-bromo-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: O=C1C=C(Br)C(=O)C2=C1[C@@H](c1cc(Br)ccc1O)C1=CC[C@@H]3C(=O)N(c4ccc(Nc5ccccc5)cc4)C(=O)[C@@H]3[C@@H]1C2
• InChI: InChI=1S/C34H24Br2N2O5/c35-17-6-13-27(39)24(14-17)29-21-11-12-22-30(23(21)15-25-31(29)28(40)16-26(36)32(25)41)34(43)38(33(22)42)20-9-7-19(8-10-20)37-18-4-2-1-3-5-18/h1-11,13-14,16,22-23,29-30,37,39H,12,15H2/t22-,23+,29+,30-/m0/s1
• InChIKey: RJGGWKJPCBNFQT-KWMMTJNNSA-N
• XLogP: 6.86
• TPSA: 103.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.38
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,11aS,11bR)-2-(4-anilinophenyl)-9-bromo-6-(5-bromo-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of (3aS,6R,11aS,11bR)-2-(4-anilinophenyl)-9-bromo-6-(5-bromo-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6662041) is (3aS,6R,11aS,11bR)-2-(4-anilinophenyl)-9-bromo-6-(5-bromo-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

What is the SMILES notation for (3aS,6R,11aS,11bR)-2-(4-anilinophenyl)-9-bromo-6-(5-bromo-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for (3aS,6R,11aS,11bR)-2-(4-anilinophenyl)-9-bromo-6-(5-bromo-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is O=C1C=C(Br)C(=O)C2=C1[C@@H](c1cc(Br)ccc1O)C1=CC[C@@H]3C(=O)N(c4ccc(Nc5ccccc5)cc4)C(=O)[C@@H]3[C@@H]1C2.

What is the InChIKey of (3aS,6R,11aS,11bR)-2-(4-anilinophenyl)-9-bromo-6-(5-bromo-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is RJGGWKJPCBNFQT-KWMMTJNNSA-N. The full InChI is InChI=1S/C34H24Br2N2O5/c35-17-6-13-27(39)24(14-17)29-21-11-12-22-30(23(21)15-25-31(29)28(40)16-26(36)32(25)41)34(43)38(33(22)42)20-9-7-19(8-10-20)37-18-4-2-1-3-5-18/h1-11,13-14,16,22-23,29-30,37,39H,12,15H2/t22-,23+,29+,30-/m0/s1.

What are the key properties of (3aS,6R,11aS,11bR)-2-(4-anilinophenyl)-9-bromo-6-(5-bromo-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

(3aS,6R,11aS,11bR)-2-(4-anilinophenyl)-9-bromo-6-(5-bromo-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 700.38 g/mol, XLogP of 6.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,11aS,11bR)-2-(4-anilinophenyl)-9-bromo-6-(5-bromo-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6662041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).