2-[3,5-bis(trifluoromethyl)phenyl]-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(4-hydroxynaphthalen-1-yl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C46H33ClF6N4O5S — CID 5068812

About 2-[3,5-bis(trifluoromethyl)phenyl]-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(4-hydroxynaphthalen-1-yl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

2-[3,5-bis(trifluoromethyl)phenyl]-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(4-hydroxynaphthalen-1-yl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 5068812) has the molecular formula C46H33ClF6N4O5S and a molecular weight of 903.30 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(4-hydroxynaphthalen-1-yl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 2-[3,5-bis(trifluoromethyl)phenyl]-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(4-hydroxynaphthalen-1-yl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 5068812
• Molecular Formula: C46H33ClF6N4O5S
• Molecular Weight: 903.30 g/mol
• Exact Mass: 902.18
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)phenyl]-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(4-hydroxynaphthalen-1-yl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: Cc1c(-c2cc(N3C(=O)C4CC5C(=CCC6C(=O)N(c7cc(C(F)(F)F)cc(C(F)(F)F)c7)C(=O)C65)C(c5ccc(O)c6ccccc56)C4(C)C3=O)n(C)n2)sc2ccc(Cl)cc12
• InChI: InChI=1S/C46H33ClF6N4O5S/c1-20-30-17-23(47)8-13-35(30)63-39(20)33-19-36(55(3)54-33)57-41(60)32-18-31-28(38(44(32,2)43(57)62)27-11-12-34(58)26-7-5-4-6-25(26)27)9-10-29-37(31)42(61)56(40(29)59)24-15-21(45(48,49)50)14-22(16-24)46(51,52)53/h4-9,11-17,19,29,31-32,37-38,58H,10,18H2,1-3H3
• InChIKey: VMXODGQNBJNGJV-UHFFFAOYSA-N
• XLogP: 10.60
• TPSA: 112.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.30
LogP ≤ 5	10.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[3,5-bis(trifluoromethyl)phenyl]-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(4-hydroxynaphthalen-1-yl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(4-hydroxynaphthalen-1-yl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 5068812) is 2-[3,5-bis(trifluoromethyl)phenyl]-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(4-hydroxynaphthalen-1-yl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

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

The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(4-hydroxynaphthalen-1-yl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is Cc1c(-c2cc(N3C(=O)C4CC5C(=CCC6C(=O)N(c7cc(C(F)(F)F)cc(C(F)(F)F)c7)C(=O)C65)C(c5ccc(O)c6ccccc56)C4(C)C3=O)n(C)n2)sc2ccc(Cl)cc12.

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

The InChIKey is VMXODGQNBJNGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H33ClF6N4O5S/c1-20-30-17-23(47)8-13-35(30)63-39(20)33-19-36(55(3)54-33)57-41(60)32-18-31-28(38(44(32,2)43(57)62)27-11-12-34(58)26-7-5-4-6-25(26)27)9-10-29-37(31)42(61)56(40(29)59)24-15-21(45(48,49)50)14-22(16-24)46(51,52)53/h4-9,11-17,19,29,31-32,37-38,58H,10,18H2,1-3H3.

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

2-[3,5-bis(trifluoromethyl)phenyl]-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(4-hydroxynaphthalen-1-yl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 903.30 g/mol, XLogP of 10.60, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(trifluoromethyl)phenyl]-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(4-hydroxynaphthalen-1-yl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 5068812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).