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

C46H35Cl2F4N7O5 — CID 4648788

About 6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(3-fluoro-4-hydroxyphenyl)-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]-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(3-fluoro-4-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4648788) has the molecular formula C46H35Cl2F4N7O5 and a molecular weight of 912.73 g/mol. Its IUPAC name is 6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(3-fluoro-4-hydroxyphenyl)-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]-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(3-fluoro-4-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4648788
• Molecular Formula: C46H35Cl2F4N7O5
• Molecular Weight: 912.73 g/mol
• Exact Mass: 911.20
• IUPAC Name: 6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(3-fluoro-4-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CN(C)c1ccc(/N=N/c2ccc(N3C(=O)C4CC=C5C(CC6C(=O)N(Nc7ncc(C(F)(F)F)cc7Cl)C(=O)C6(c6ccc(Cl)cc6)C5c5ccc(O)c(F)c5)C4C3=O)cc2)cc1
• InChI: InChI=1S/C46H35Cl2F4N7O5/c1-57(2)29-12-8-27(9-13-29)54-55-28-10-14-30(15-11-28)58-41(61)32-17-16-31-33(38(32)43(58)63)21-34-42(62)59(56-40-35(48)20-25(22-53-40)46(50,51)52)44(64)45(34,24-4-6-26(47)7-5-24)39(31)23-3-18-37(60)36(49)19-23/h3-16,18-20,22,32-34,38-39,60H,17,21H2,1-2H3,(H,53,56)/b55-54+
• InChIKey: UVWFSXPAGVTFON-SBZZGWGOSA-N
• XLogP: 9.92
• TPSA: 147.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	912.73
LogP ≤ 5	9.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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]-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(3-fluoro-4-hydroxyphenyl)-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]-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(3-fluoro-4-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4648788) is 6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(3-fluoro-4-hydroxyphenyl)-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]-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(3-fluoro-4-hydroxyphenyl)-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]-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(3-fluoro-4-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CN(C)c1ccc(/N=N/c2ccc(N3C(=O)C4CC=C5C(CC6C(=O)N(Nc7ncc(C(F)(F)F)cc7Cl)C(=O)C6(c6ccc(Cl)cc6)C5c5ccc(O)c(F)c5)C4C3=O)cc2)cc1.

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

The InChIKey is UVWFSXPAGVTFON-SBZZGWGOSA-N. The full InChI is InChI=1S/C46H35Cl2F4N7O5/c1-57(2)29-12-8-27(9-13-29)54-55-28-10-14-30(15-11-28)58-41(61)32-17-16-31-33(38(32)43(58)63)21-34-42(62)59(56-40-35(48)20-25(22-53-40)46(50,51)52)44(64)45(34,24-4-6-26(47)7-5-24)39(31)23-3-18-37(60)36(49)19-23/h3-16,18-20,22,32-34,38-39,60H,17,21H2,1-2H3,(H,53,56)/b55-54+.

What are the key properties of 6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(3-fluoro-4-hydroxyphenyl)-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]-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(3-fluoro-4-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 912.73 g/mol, XLogP of 9.92, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(3-fluoro-4-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4648788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).