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

C44H34BrClN4O5S — CID 4196337

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

2-(4-bromophenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(2-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 4196337) has the molecular formula C44H34BrClN4O5S and a molecular weight of 846.20 g/mol. Its IUPAC name is 2-(4-bromophenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(2-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-(4-bromophenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(2-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: 4196337
• Molecular Formula: C44H34BrClN4O5S
• Molecular Weight: 846.20 g/mol
• Exact Mass: 844.11
• IUPAC Name: 2-(4-bromophenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(2-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(c7ccc(Br)cc7)C(=O)C65)C(c5c(O)ccc6ccccc56)C4(C)C3=O)n(C)n2)sc2ccc(Cl)cc12
• InChI: InChI=1S/C44H34BrClN4O5S/c1-21-29-18-24(46)11-17-34(29)56-39(21)32-20-35(48(3)47-32)50-41(53)31-19-30-27(14-15-28-36(30)42(54)49(40(28)52)25-12-9-23(45)10-13-25)38(44(31,2)43(50)55)37-26-7-5-4-6-22(26)8-16-33(37)51/h4-14,16-18,20,28,30-31,36,38,51H,15,19H2,1-3H3
• InChIKey: PQDLMAJVGRTDQK-UHFFFAOYSA-N
• XLogP: 9.32
• TPSA: 112.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.20
LogP ≤ 5	9.32
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-(4-bromophenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(2-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-(4-bromophenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4196337) is 2-(4-bromophenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(2-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-(4-bromophenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(2-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-(4-bromophenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(2-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(c7ccc(Br)cc7)C(=O)C65)C(c5c(O)ccc6ccccc56)C4(C)C3=O)n(C)n2)sc2ccc(Cl)cc12.

What is the InChIKey of 2-(4-bromophenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(2-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 PQDLMAJVGRTDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34BrClN4O5S/c1-21-29-18-24(46)11-17-34(29)56-39(21)32-20-35(48(3)47-32)50-41(53)31-19-30-27(14-15-28-36(30)42(54)49(40(28)52)25-12-9-23(45)10-13-25)38(44(31,2)43(50)55)37-26-7-5-4-6-22(26)8-16-33(37)51/h4-14,16-18,20,28,30-31,36,38,51H,15,19H2,1-3H3.

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

2-(4-bromophenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(2-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 846.20 g/mol, XLogP of 9.32, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromophenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(2-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 4196337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).