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

C40H27Cl3F5N5O5 — CID 5189158

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

6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 5189158) has the molecular formula C40H27Cl3F5N5O5 and a molecular weight of 859.03 g/mol. Its IUPAC name is 6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 5189158
• Molecular Formula: C40H27Cl3F5N5O5
• Molecular Weight: 859.03 g/mol
• Exact Mass: 857.10
• IUPAC Name: 6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CN(C)c1ccc(/N=N/c2ccc(N3C(=O)C4CC=C5C(CC6(Cl)C(=O)N(c7c(F)c(F)c(F)c(F)c7F)C(=O)C6(Cl)C5c5ccc(O)cc5Cl)C4C3=O)cc2)cc1
• InChI: InChI=1S/C40H27Cl3F5N5O5/c1-51(2)19-7-3-17(4-8-19)49-50-18-5-9-20(10-6-18)52-35(55)24-14-13-22-25(27(24)36(52)56)16-39(42)37(57)53(34-32(47)30(45)29(44)31(46)33(34)48)38(58)40(39,43)28(22)23-12-11-21(54)15-26(23)41/h3-13,15,24-25,27-28,54H,14,16H2,1-2H3/b50-49+
• InChIKey: UWKGHRQKKZPMDZ-BNEIJSFPSA-N
• XLogP: 8.99
• TPSA: 122.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.03
LogP ≤ 5	8.99
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': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 5189158) is 6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-8-(2,3,4,5,6-pentafluorophenyl)-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-6-(2-chloro-4-hydroxyphenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CN(C)c1ccc(/N=N/c2ccc(N3C(=O)C4CC=C5C(CC6(Cl)C(=O)N(c7c(F)c(F)c(F)c(F)c7F)C(=O)C6(Cl)C5c5ccc(O)cc5Cl)C4C3=O)cc2)cc1.

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

The InChIKey is UWKGHRQKKZPMDZ-BNEIJSFPSA-N. The full InChI is InChI=1S/C40H27Cl3F5N5O5/c1-51(2)19-7-3-17(4-8-19)49-50-18-5-9-20(10-6-18)52-35(55)24-14-13-22-25(27(24)36(52)56)16-39(42)37(57)53(34-32(47)30(45)29(44)31(46)33(34)48)38(58)40(39,43)28(22)23-12-11-21(54)15-26(23)41/h3-13,15,24-25,27-28,54H,14,16H2,1-2H3/b50-49+.

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

6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 859.03 g/mol, XLogP of 8.99, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 5189158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).