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

C41H29Cl2F5IN5O6 — CID 4170241

About 6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-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-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-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 4170241) has the molecular formula C41H29Cl2F5IN5O6 and a molecular weight of 980.51 g/mol. Its IUPAC name is 6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-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-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-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: 4170241
• Molecular Formula: C41H29Cl2F5IN5O6
• Molecular Weight: 980.51 g/mol
• Exact Mass: 979.05
• IUPAC Name: 6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1cc(C2C3=CCC4C(=O)N(c5ccc(/N=N/c6ccc(N(C)C)cc6)cc5)C(=O)C4C3CC3(Cl)C(=O)N(c4c(F)c(F)c(F)c(F)c4F)C(=O)C23Cl)cc(I)c1O
• InChI: InChI=1S/C41H29Cl2F5IN5O6/c1-52(2)20-8-4-18(5-9-20)50-51-19-6-10-21(11-7-19)53-36(56)23-13-12-22-24(27(23)37(53)57)16-40(42)38(58)54(34-32(47)30(45)29(44)31(46)33(34)48)39(59)41(40,43)28(22)17-14-25(49)35(55)26(15-17)60-3/h4-12,14-15,23-24,27-28,55H,13,16H2,1-3H3/b51-50+
• InChIKey: AZQRHVANIODMFV-VPWQGRENSA-N
• XLogP: 8.95
• TPSA: 132.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	980.51
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-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-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4170241) is 6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-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-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-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-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(C2C3=CCC4C(=O)N(c5ccc(/N=N/c6ccc(N(C)C)cc6)cc5)C(=O)C4C3CC3(Cl)C(=O)N(c4c(F)c(F)c(F)c(F)c4F)C(=O)C23Cl)cc(I)c1O.

What is the InChIKey of 6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-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 AZQRHVANIODMFV-VPWQGRENSA-N. The full InChI is InChI=1S/C41H29Cl2F5IN5O6/c1-52(2)20-8-4-18(5-9-20)50-51-19-6-10-21(11-7-19)53-36(56)23-13-12-22-24(27(23)37(53)57)16-40(42)38(58)54(34-32(47)30(45)29(44)31(46)33(34)48)39(59)41(40,43)28(22)17-14-25(49)35(55)26(15-17)60-3/h4-12,14-15,23-24,27-28,55H,13,16H2,1-3H3/b51-50+.

What are the key properties of 6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-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-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-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 980.51 g/mol, XLogP of 8.95, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-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 4170241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).