2,8-bis[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(2-hydroxy-4-phenylmethoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C55H50N8O6 — CID 5043512

About 2,8-bis[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(2-hydroxy-4-phenylmethoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

2,8-bis[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(2-hydroxy-4-phenylmethoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 5043512) has the molecular formula C55H50N8O6 and a molecular weight of 919.06 g/mol. Its IUPAC name is 2,8-bis[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(2-hydroxy-4-phenylmethoxyphenyl)-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[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(2-hydroxy-4-phenylmethoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 5043512
• Molecular Formula: C55H50N8O6
• Molecular Weight: 919.06 g/mol
• Exact Mass: 918.39
• IUPAC Name: 2,8-bis[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(2-hydroxy-4-phenylmethoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CN(C)c1ccc(/N=N/c2ccc(N3C(=O)C4CC=C5C(CC6C(=O)N(c7ccc(/N=N/c8ccc(N(C)C)cc8)cc7)C(=O)C6C5c5ccc(OCc6ccccc6)cc5O)C4C3=O)cc2)cc1
• InChI: InChI=1S/C55H50N8O6/c1-60(2)38-18-10-34(11-19-38)56-58-36-14-22-40(23-15-36)62-52(65)45-29-28-43-46(50(45)54(62)67)31-47-51(49(43)44-27-26-42(30-48(44)64)69-32-33-8-6-5-7-9-33)55(68)63(53(47)66)41-24-16-37(17-25-41)59-57-35-12-20-39(21-13-35)61(3)4/h5-28,30,45-47,49-51,64H,29,31-32H2,1-4H3/b58-56+,59-57+
• InChIKey: OPTQJPUJZQJBIT-GORGBSBVSA-N
• XLogP: 10.98
• TPSA: 160.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	919.06
LogP ≤ 5	10.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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 2,8-bis[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(2-hydroxy-4-phenylmethoxyphenyl)-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[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(2-hydroxy-4-phenylmethoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 5043512) is 2,8-bis[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(2-hydroxy-4-phenylmethoxyphenyl)-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[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(2-hydroxy-4-phenylmethoxyphenyl)-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[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(2-hydroxy-4-phenylmethoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CN(C)c1ccc(/N=N/c2ccc(N3C(=O)C4CC=C5C(CC6C(=O)N(c7ccc(/N=N/c8ccc(N(C)C)cc8)cc7)C(=O)C6C5c5ccc(OCc6ccccc6)cc5O)C4C3=O)cc2)cc1.

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

The InChIKey is OPTQJPUJZQJBIT-GORGBSBVSA-N. The full InChI is InChI=1S/C55H50N8O6/c1-60(2)38-18-10-34(11-19-38)56-58-36-14-22-40(23-15-36)62-52(65)45-29-28-43-46(50(45)54(62)67)31-47-51(49(43)44-27-26-42(30-48(44)64)69-32-33-8-6-5-7-9-33)55(68)63(53(47)66)41-24-16-37(17-25-41)59-57-35-12-20-39(21-13-35)61(3)4/h5-28,30,45-47,49-51,64H,29,31-32H2,1-4H3/b58-56+,59-57+.

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

2,8-bis[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(2-hydroxy-4-phenylmethoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 919.06 g/mol, XLogP of 10.98, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,8-bis[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(2-hydroxy-4-phenylmethoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 5043512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).