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

C30H23Br2NO6 — CID 4153212

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

9-bromo-6-(5-bromo-2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 4153212) has the molecular formula C30H23Br2NO6 and a molecular weight of 653.32 g/mol. Its IUPAC name is 9-bromo-6-(5-bromo-2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: 9-bromo-6-(5-bromo-2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 4153212
• Molecular Formula: C30H23Br2NO6
• Molecular Weight: 653.32 g/mol
• Exact Mass: 650.99
• IUPAC Name: 9-bromo-6-(5-bromo-2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: O=C1C=C(Br)C(=O)C2=C1C(c1cc(Br)ccc1O)C1=CCC3C(=O)N(CCc4ccc(O)cc4)C(=O)C3C1C2
• InChI: InChI=1S/C30H23Br2NO6/c31-15-3-8-23(35)20(11-15)25-17-6-7-18-26(19(17)12-21-27(25)24(36)13-22(32)28(21)37)30(39)33(29(18)38)10-9-14-1-4-16(34)5-2-14/h1-6,8,11,13,18-19,25-26,34-35H,7,9-10,12H2
• InChIKey: FJFLGDYTIDWFIO-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 111.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.32
LogP ≤ 5	4.86
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 9-bromo-6-(5-bromo-2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of 9-bromo-6-(5-bromo-2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 4153212) is 9-bromo-6-(5-bromo-2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

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

The canonical SMILES for 9-bromo-6-(5-bromo-2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is O=C1C=C(Br)C(=O)C2=C1C(c1cc(Br)ccc1O)C1=CCC3C(=O)N(CCc4ccc(O)cc4)C(=O)C3C1C2.

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

The InChIKey is FJFLGDYTIDWFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23Br2NO6/c31-15-3-8-23(35)20(11-15)25-17-6-7-18-26(19(17)12-21-27(25)24(36)13-22(32)28(21)37)30(39)33(29(18)38)10-9-14-1-4-16(34)5-2-14/h1-6,8,11,13,18-19,25-26,34-35H,7,9-10,12H2.

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

9-bromo-6-(5-bromo-2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 653.32 g/mol, XLogP of 4.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-bromo-6-(5-bromo-2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 4153212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).