2,8-bis[3,5-bis(trifluoromethyl)phenyl]-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C40H24F12N2O5 — CID 4151080

About 2,8-bis[3,5-bis(trifluoromethyl)phenyl]-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

2,8-bis[3,5-bis(trifluoromethyl)phenyl]-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4151080) has the molecular formula C40H24F12N2O5 and a molecular weight of 840.62 g/mol. Its IUPAC name is 2,8-bis[3,5-bis(trifluoromethyl)phenyl]-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 2,8-bis[3,5-bis(trifluoromethyl)phenyl]-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4151080
• Molecular Formula: C40H24F12N2O5
• Molecular Weight: 840.62 g/mol
• Exact Mass: 840.15
• IUPAC Name: 2,8-bis[3,5-bis(trifluoromethyl)phenyl]-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: O=C1C2CC=C3C(CC4C(=O)N(c5cc(C(F)(F)F)cc(C(F)(F)F)c5)C(=O)C4C3c3ccc(O)c4ccccc34)C2C(=O)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C40H24F12N2O5/c41-37(42,43)16-9-17(38(44,45)46)12-20(11-16)53-33(56)26-6-5-25-27(31(26)35(53)58)15-28-32(30(25)24-7-8-29(55)23-4-2-1-3-22(23)24)36(59)54(34(28)57)21-13-18(39(47,48)49)10-19(14-21)40(50,51)52/h1-5,7-14,26-28,30-32,55H,6,15H2
• InChIKey: KXIKJDJACSYADR-UHFFFAOYSA-N
• XLogP: 9.67
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.62
LogP ≤ 5	9.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 2,8-bis[3,5-bis(trifluoromethyl)phenyl]-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 2,8-bis[3,5-bis(trifluoromethyl)phenyl]-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4151080) is 2,8-bis[3,5-bis(trifluoromethyl)phenyl]-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 2,8-bis[3,5-bis(trifluoromethyl)phenyl]-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 2,8-bis[3,5-bis(trifluoromethyl)phenyl]-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is O=C1C2CC=C3C(CC4C(=O)N(c5cc(C(F)(F)F)cc(C(F)(F)F)c5)C(=O)C4C3c3ccc(O)c4ccccc34)C2C(=O)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 2,8-bis[3,5-bis(trifluoromethyl)phenyl]-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is KXIKJDJACSYADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24F12N2O5/c41-37(42,43)16-9-17(38(44,45)46)12-20(11-16)53-33(56)26-6-5-25-27(31(26)35(53)58)15-28-32(30(25)24-7-8-29(55)23-4-2-1-3-22(23)24)36(59)54(34(28)57)21-13-18(39(47,48)49)10-19(14-21)40(50,51)52/h1-5,7-14,26-28,30-32,55H,6,15H2.

What are the key properties of 2,8-bis[3,5-bis(trifluoromethyl)phenyl]-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

2,8-bis[3,5-bis(trifluoromethyl)phenyl]-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 840.62 g/mol, XLogP of 9.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,8-bis[3,5-bis(trifluoromethyl)phenyl]-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4151080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).