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

C45H32Cl2F3IN4O6 — CID 4224947

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

6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2-hydroxy-4-phenylmethoxyphenyl)-2-(4-iodophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4224947) has the molecular formula C45H32Cl2F3IN4O6 and a molecular weight of 979.58 g/mol. Its IUPAC name is 6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2-hydroxy-4-phenylmethoxyphenyl)-2-(4-iodophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2-hydroxy-4-phenylmethoxyphenyl)-2-(4-iodophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4224947
• Molecular Formula: C45H32Cl2F3IN4O6
• Molecular Weight: 979.58 g/mol
• Exact Mass: 978.07
• IUPAC Name: 6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2-hydroxy-4-phenylmethoxyphenyl)-2-(4-iodophenyl)-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(I)cc5)C(=O)C43)C(c3ccc(OCc4ccccc4)cc3O)C2(c2ccc(Cl)cc2)C(=O)N1Nc1ncc(C(F)(F)F)cc1Cl
• InChI: InChI=1S/C45H32Cl2F3IN4O6/c46-26-8-6-24(7-9-26)44-34(41(58)55(43(44)60)53-39-35(47)18-25(21-52-39)45(48,49)50)20-33-30(16-17-32-37(33)42(59)54(40(32)57)28-12-10-27(51)11-13-28)38(44)31-15-14-29(19-36(31)56)61-22-23-4-2-1-3-5-23/h1-16,18-19,21,32-34,37-38,56H,17,20,22H2,(H,52,53)
• InChIKey: QQEPFXIPWLLQAE-UHFFFAOYSA-N
• XLogP: 9.49
• TPSA: 129.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	979.58
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', '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 6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2-hydroxy-4-phenylmethoxyphenyl)-2-(4-iodophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2-hydroxy-4-phenylmethoxyphenyl)-2-(4-iodophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4224947) is 6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2-hydroxy-4-phenylmethoxyphenyl)-2-(4-iodophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

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

The canonical SMILES for 6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2-hydroxy-4-phenylmethoxyphenyl)-2-(4-iodophenyl)-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(I)cc5)C(=O)C43)C(c3ccc(OCc4ccccc4)cc3O)C2(c2ccc(Cl)cc2)C(=O)N1Nc1ncc(C(F)(F)F)cc1Cl.

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

The InChIKey is QQEPFXIPWLLQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32Cl2F3IN4O6/c46-26-8-6-24(7-9-26)44-34(41(58)55(43(44)60)53-39-35(47)18-25(21-52-39)45(48,49)50)20-33-30(16-17-32-37(33)42(59)54(40(32)57)28-12-10-27(51)11-13-28)38(44)31-15-14-29(19-36(31)56)61-22-23-4-2-1-3-5-23/h1-16,18-19,21,32-34,37-38,56H,17,20,22H2,(H,52,53).

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

6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2-hydroxy-4-phenylmethoxyphenyl)-2-(4-iodophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 979.58 g/mol, XLogP of 9.49, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2-hydroxy-4-phenylmethoxyphenyl)-2-(4-iodophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4224947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).