(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C48H43FN8O5 — CID 6637817

About (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6637817) has the molecular formula C48H43FN8O5 and a molecular weight of 830.92 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6637817
• Molecular Formula: C48H43FN8O5
• Molecular Weight: 830.92 g/mol
• Exact Mass: 830.33
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(3-fluoro-2-hydroxyphenyl)-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)[C@H]4[C@H](CC=C5[C@H]4C[C@H]4C(=O)N(c6ccc(/N=N/c7ccc(N(C)C)cc7)cc6)C(=O)[C@H]4[C@H]5c4cccc(F)c4O)C3=O)cc2)cc1
• InChI: InChI=1S/C48H43FN8O5/c1-54(2)31-16-8-27(9-17-31)50-52-29-12-20-33(21-13-29)56-45(59)37-25-24-35-38(42(37)47(56)61)26-39-43(41(35)36-6-5-7-40(49)44(36)58)48(62)57(46(39)60)34-22-14-30(15-23-34)53-51-28-10-18-32(19-11-28)55(3)4/h5-24,37-39,41-43,58H,25-26H2,1-4H3/b52-50+,53-51+/t37-,38+,39+,41+,42-,43+/m0/s1
• InChIKey: VWVPHNFVSMPWIE-XCPRONIMSA-N
• XLogP: 9.54
• TPSA: 150.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	830.92
LogP ≤ 5	9.54
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 (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6637817) is (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(3-fluoro-2-hydroxyphenyl)-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)[C@H]4[C@H](CC=C5[C@H]4C[C@H]4C(=O)N(c6ccc(/N=N/c7ccc(N(C)C)cc7)cc6)C(=O)[C@H]4[C@H]5c4cccc(F)c4O)C3=O)cc2)cc1.

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

The InChIKey is VWVPHNFVSMPWIE-XCPRONIMSA-N. The full InChI is InChI=1S/C48H43FN8O5/c1-54(2)31-16-8-27(9-17-31)50-52-29-12-20-33(21-13-29)56-45(59)37-25-24-35-38(42(37)47(56)61)26-39-43(41(35)36-6-5-7-40(49)44(36)58)48(62)57(46(39)60)34-22-14-30(15-23-34)53-51-28-10-18-32(19-11-28)55(3)4/h5-24,37-39,41-43,58H,25-26H2,1-4H3/b52-50+,53-51+/t37-,38+,39+,41+,42-,43+/m0/s1.

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

(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 830.92 g/mol, XLogP of 9.54, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6637817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).