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

C41H29BrF3NO6 — CID 4063545

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

2-(4-bromophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 4063545) has the molecular formula C41H29BrF3NO6 and a molecular weight of 768.58 g/mol. Its IUPAC name is 2-(4-bromophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-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: 2-(4-bromophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 4063545
• Molecular Formula: C41H29BrF3NO6
• Molecular Weight: 768.58 g/mol
• Exact Mass: 767.11
• IUPAC Name: 2-(4-bromophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-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(c4ccc(Br)cc4)C(=O)C31)C2c1cc(OC(F)(F)F)ccc1O
• InChI: InChI=1S/C41H29BrF3NO6/c42-24-11-13-25(14-12-24)46-38(50)28-17-16-27-30(35(28)39(46)51)20-32-37(49)29(22-7-3-1-4-8-22)21-34(48)40(32,23-9-5-2-6-10-23)36(27)31-19-26(15-18-33(31)47)52-41(43,44)45/h1-16,18-19,21,28,30,32,35-36,47H,17,20H2
• InChIKey: IJGYAZJKDJLFFU-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 100.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.58
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	1
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-hydroxy-5-(trifluoromethoxy)phenyl]-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 2-(4-bromophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 4063545) is 2-(4-bromophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-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 2-(4-bromophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-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 2-(4-bromophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-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(c4ccc(Br)cc4)C(=O)C31)C2c1cc(OC(F)(F)F)ccc1O.

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

The InChIKey is IJGYAZJKDJLFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H29BrF3NO6/c42-24-11-13-25(14-12-24)46-38(50)28-17-16-27-30(35(28)39(46)51)20-32-37(49)29(22-7-3-1-4-8-22)21-34(48)40(32,23-9-5-2-6-10-23)36(27)31-19-26(15-18-33(31)47)52-41(43,44)45/h1-16,18-19,21,28,30,32,35-36,47H,17,20H2.

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

2-(4-bromophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-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 768.58 g/mol, XLogP of 8.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-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 4063545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).