6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-8-(4-fluorophenyl)-6-(4-hydroxy-3-methylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C41H34Cl2FN5O5 — CID 4180020

About 6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-8-(4-fluorophenyl)-6-(4-hydroxy-3-methylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-8-(4-fluorophenyl)-6-(4-hydroxy-3-methylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4180020) has the molecular formula C41H34Cl2FN5O5 and a molecular weight of 766.66 g/mol. Its IUPAC name is 6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-8-(4-fluorophenyl)-6-(4-hydroxy-3-methylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-8-(4-fluorophenyl)-6-(4-hydroxy-3-methylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4180020
• Molecular Formula: C41H34Cl2FN5O5
• Molecular Weight: 766.66 g/mol
• Exact Mass: 765.19
• IUPAC Name: 6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-8-(4-fluorophenyl)-6-(4-hydroxy-3-methylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: Cc1cc(C2C3=CCC4C(=O)N(c5ccc(/N=N/c6ccc(N(C)C)cc6)cc5)C(=O)C4C3CC3(Cl)C(=O)N(c4ccc(F)cc4)C(=O)C23Cl)ccc1O
• InChI: InChI=1S/C41H34Cl2FN5O5/c1-22-20-23(4-19-33(22)50)35-30-17-18-31-34(32(30)21-40(42)38(53)49(39(54)41(35,40)43)29-11-5-24(44)6-12-29)37(52)48(36(31)51)28-15-9-26(10-16-28)46-45-25-7-13-27(14-8-25)47(2)3/h4-17,19-20,31-32,34-35,50H,18,21H2,1-3H3/b46-45+
• InChIKey: ONDYWLQPPXLVKQ-XVIFHXHVSA-N
• XLogP: 8.09
• TPSA: 122.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.66
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-8-(4-fluorophenyl)-6-(4-hydroxy-3-methylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-8-(4-fluorophenyl)-6-(4-hydroxy-3-methylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4180020) is 6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-8-(4-fluorophenyl)-6-(4-hydroxy-3-methylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-8-(4-fluorophenyl)-6-(4-hydroxy-3-methylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-8-(4-fluorophenyl)-6-(4-hydroxy-3-methylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is Cc1cc(C2C3=CCC4C(=O)N(c5ccc(/N=N/c6ccc(N(C)C)cc6)cc5)C(=O)C4C3CC3(Cl)C(=O)N(c4ccc(F)cc4)C(=O)C23Cl)ccc1O.

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

The InChIKey is ONDYWLQPPXLVKQ-XVIFHXHVSA-N. The full InChI is InChI=1S/C41H34Cl2FN5O5/c1-22-20-23(4-19-33(22)50)35-30-17-18-31-34(32(30)21-40(42)38(53)49(39(54)41(35,40)43)29-11-5-24(44)6-12-29)37(52)48(36(31)51)28-15-9-26(10-16-28)46-45-25-7-13-27(14-8-25)47(2)3/h4-17,19-20,31-32,34-35,50H,18,21H2,1-3H3/b46-45+.

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

6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-8-(4-fluorophenyl)-6-(4-hydroxy-3-methylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 766.66 g/mol, XLogP of 8.09, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-8-(4-fluorophenyl)-6-(4-hydroxy-3-methylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4180020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).