6-(5-bromo-2-hydroxyphenyl)-2-hydroxy-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

C34H26BrNO6 — CID 4549823

About 6-(5-bromo-2-hydroxyphenyl)-2-hydroxy-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

6-(5-bromo-2-hydroxyphenyl)-2-hydroxy-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 4549823) has the molecular formula C34H26BrNO6 and a molecular weight of 624.49 g/mol. Its IUPAC name is 6-(5-bromo-2-hydroxyphenyl)-2-hydroxy-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: 6-(5-bromo-2-hydroxyphenyl)-2-hydroxy-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 4549823
• Molecular Formula: C34H26BrNO6
• Molecular Weight: 624.49 g/mol
• Exact Mass: 623.09
• IUPAC Name: 6-(5-bromo-2-hydroxyphenyl)-2-hydroxy-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: O=C1C(c2ccccc2)=CC(=O)C2(c3ccccc3)C1CC1C(=CCC3C(=O)N(O)C(=O)C31)C2c1cc(Br)ccc1O
• InChI: InChI=1S/C34H26BrNO6/c35-20-11-14-27(37)25(15-20)30-21-12-13-22-29(33(41)36(42)32(22)40)24(21)16-26-31(39)23(18-7-3-1-4-8-18)17-28(38)34(26,30)19-9-5-2-6-10-19/h1-12,14-15,17,22,24,26,29-30,37,42H,13,16H2
• InChIKey: LFKZVNCHEGUEQJ-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 111.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.49
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', '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 6-(5-bromo-2-hydroxyphenyl)-2-hydroxy-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of 6-(5-bromo-2-hydroxyphenyl)-2-hydroxy-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 4549823) is 6-(5-bromo-2-hydroxyphenyl)-2-hydroxy-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone.

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

The canonical SMILES for 6-(5-bromo-2-hydroxyphenyl)-2-hydroxy-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is O=C1C(c2ccccc2)=CC(=O)C2(c3ccccc3)C1CC1C(=CCC3C(=O)N(O)C(=O)C31)C2c1cc(Br)ccc1O.

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

The InChIKey is LFKZVNCHEGUEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26BrNO6/c35-20-11-14-27(37)25(15-20)30-21-12-13-22-29(33(41)36(42)32(22)40)24(21)16-26-31(39)23(18-7-3-1-4-8-18)17-28(38)34(26,30)19-9-5-2-6-10-19/h1-12,14-15,17,22,24,26,29-30,37,42H,13,16H2.

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

6-(5-bromo-2-hydroxyphenyl)-2-hydroxy-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 624.49 g/mol, XLogP of 5.37, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-bromo-2-hydroxyphenyl)-2-hydroxy-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 4549823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).