6-(5-bromo-2-hydroxyphenyl)-2,6a-bis(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C38H25BrCl3F3N4O5 — CID 4128989

About 6-(5-bromo-2-hydroxyphenyl)-2,6a-bis(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6-(5-bromo-2-hydroxyphenyl)-2,6a-bis(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4128989) has the molecular formula C38H25BrCl3F3N4O5 and a molecular weight of 860.90 g/mol. Its IUPAC name is 6-(5-bromo-2-hydroxyphenyl)-2,6a-bis(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 6-(5-bromo-2-hydroxyphenyl)-2,6a-bis(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4128989
• Molecular Formula: C38H25BrCl3F3N4O5
• Molecular Weight: 860.90 g/mol
• Exact Mass: 858.00
• IUPAC Name: 6-(5-bromo-2-hydroxyphenyl)-2,6a-bis(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: O=C1C2CC3C(=CCC4C(=O)N(c5ccc(Cl)cc5)C(=O)C43)C(c3cc(Br)ccc3O)C2(c2ccc(Cl)cc2)C(=O)N1Nc1ncc(C(F)(F)F)cc1Cl
• InChI: InChI=1S/C38H25BrCl3F3N4O5/c39-19-3-12-29(50)26(14-19)31-23-10-11-24-30(35(53)48(33(24)51)22-8-6-21(41)7-9-22)25(23)15-27-34(52)49(36(54)37(27,31)17-1-4-20(40)5-2-17)47-32-28(42)13-18(16-46-32)38(43,44)45/h1-10,12-14,16,24-25,27,30-31,50H,11,15H2,(H,46,47)
• InChIKey: RYMHUXBKCKGVBM-UHFFFAOYSA-N
• XLogP: 8.72
• TPSA: 119.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.90
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 6-(5-bromo-2-hydroxyphenyl)-2,6a-bis(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 6-(5-bromo-2-hydroxyphenyl)-2,6a-bis(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4128989) is 6-(5-bromo-2-hydroxyphenyl)-2,6a-bis(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 6-(5-bromo-2-hydroxyphenyl)-2,6a-bis(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 6-(5-bromo-2-hydroxyphenyl)-2,6a-bis(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is O=C1C2CC3C(=CCC4C(=O)N(c5ccc(Cl)cc5)C(=O)C43)C(c3cc(Br)ccc3O)C2(c2ccc(Cl)cc2)C(=O)N1Nc1ncc(C(F)(F)F)cc1Cl.

What is the InChIKey of 6-(5-bromo-2-hydroxyphenyl)-2,6a-bis(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is RYMHUXBKCKGVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H25BrCl3F3N4O5/c39-19-3-12-29(50)26(14-19)31-23-10-11-24-30(35(53)48(33(24)51)22-8-6-21(41)7-9-22)25(23)15-27-34(52)49(36(54)37(27,31)17-1-4-20(40)5-2-17)47-32-28(42)13-18(16-46-32)38(43,44)45/h1-10,12-14,16,24-25,27,30-31,50H,11,15H2,(H,46,47).

What are the key properties of 6-(5-bromo-2-hydroxyphenyl)-2,6a-bis(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

6-(5-bromo-2-hydroxyphenyl)-2,6a-bis(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 860.90 g/mol, XLogP of 8.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-bromo-2-hydroxyphenyl)-2,6a-bis(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4128989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).