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

C48H41Cl2N7O5S — CID 4639816

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

6-(2-chloro-4-hydroxyphenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4639816) has the molecular formula C48H41Cl2N7O5S and a molecular weight of 898.87 g/mol. Its IUPAC name is 6-(2-chloro-4-hydroxyphenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 6-(2-chloro-4-hydroxyphenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4639816
• Molecular Formula: C48H41Cl2N7O5S
• Molecular Weight: 898.87 g/mol
• Exact Mass: 897.23
• IUPAC Name: 6-(2-chloro-4-hydroxyphenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-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(/N=N/c8ccc(N(C)C)cc8)cc7)C(=O)C65)C(c5ccc(O)cc5Cl)C4(C)C3=O)n(C)n2)sc2ccc(Cl)cc12
• InChI: InChI=1S/C48H41Cl2N7O5S/c1-24-34-20-25(49)6-19-39(34)63-43(24)38-23-40(55(5)53-38)57-45(60)36-22-35-31(42(48(36,2)47(57)62)32-16-15-30(58)21-37(32)50)17-18-33-41(35)46(61)56(44(33)59)29-13-9-27(10-14-29)52-51-26-7-11-28(12-8-26)54(3)4/h6-17,19-21,23,33,35-36,41-42,58H,18,22H2,1-5H3/b52-51+
• InChIKey: QLADLYGPDDFVCF-WYYOLBRMSA-N
• XLogP: 10.54
• TPSA: 140.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	898.87
LogP ≤ 5	10.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of 6-(2-chloro-4-hydroxyphenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4639816) is 6-(2-chloro-4-hydroxyphenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-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 6-(2-chloro-4-hydroxyphenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 6-(2-chloro-4-hydroxyphenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-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(/N=N/c8ccc(N(C)C)cc8)cc7)C(=O)C65)C(c5ccc(O)cc5Cl)C4(C)C3=O)n(C)n2)sc2ccc(Cl)cc12.

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

The InChIKey is QLADLYGPDDFVCF-WYYOLBRMSA-N. The full InChI is InChI=1S/C48H41Cl2N7O5S/c1-24-34-20-25(49)6-19-39(34)63-43(24)38-23-40(55(5)53-38)57-45(60)36-22-35-31(42(48(36,2)47(57)62)32-16-15-30(58)21-37(32)50)17-18-33-41(35)46(61)56(44(33)59)29-13-9-27(10-14-29)52-51-26-7-11-28(12-8-26)54(3)4/h6-17,19-21,23,33,35-36,41-42,58H,18,22H2,1-5H3/b52-51+.

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

6-(2-chloro-4-hydroxyphenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-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 898.87 g/mol, XLogP of 10.54, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chloro-4-hydroxyphenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-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 4639816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).