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

C47H34Cl2F5N5O6 — CID 4217515

About 6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(2-hydroxy-4-phenylmethoxyphenyl)-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-(2-hydroxy-4-phenylmethoxyphenyl)-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 4217515) has the molecular formula C47H34Cl2F5N5O6 and a molecular weight of 930.71 g/mol. Its IUPAC name is 6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(2-hydroxy-4-phenylmethoxyphenyl)-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-(2-hydroxy-4-phenylmethoxyphenyl)-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: 4217515
• Molecular Formula: C47H34Cl2F5N5O6
• Molecular Weight: 930.71 g/mol
• Exact Mass: 929.18
• IUPAC Name: 6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(2-hydroxy-4-phenylmethoxyphenyl)-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(OCc6ccccc6)cc5O)C4C3=O)cc2)cc1
• InChI: InChI=1S/C47H34Cl2F5N5O6/c1-57(2)26-12-8-24(9-13-26)55-56-25-10-14-27(15-11-25)58-42(61)31-19-18-29-32(34(31)43(58)62)21-46(48)44(63)59(41-39(53)37(51)36(50)38(52)40(41)54)45(64)47(46,49)35(29)30-17-16-28(20-33(30)60)65-22-23-6-4-3-5-7-23/h3-18,20,31-32,34-35,60H,19,21-22H2,1-2H3/b56-55+
• InChIKey: QCRDLVJPBORSQP-WCNVQLFYSA-N
• XLogP: 9.92
• TPSA: 132.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	930.71
LogP ≤ 5	9.92
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-(2-hydroxy-4-phenylmethoxyphenyl)-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-(2-hydroxy-4-phenylmethoxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4217515) is 6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(2-hydroxy-4-phenylmethoxyphenyl)-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-(2-hydroxy-4-phenylmethoxyphenyl)-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-(2-hydroxy-4-phenylmethoxyphenyl)-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(OCc6ccccc6)cc5O)C4C3=O)cc2)cc1.

What is the InChIKey of 6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(2-hydroxy-4-phenylmethoxyphenyl)-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 QCRDLVJPBORSQP-WCNVQLFYSA-N. The full InChI is InChI=1S/C47H34Cl2F5N5O6/c1-57(2)26-12-8-24(9-13-26)55-56-25-10-14-27(15-11-25)58-42(61)31-19-18-29-32(34(31)43(58)62)21-46(48)44(63)59(41-39(53)37(51)36(50)38(52)40(41)54)45(64)47(46,49)35(29)30-17-16-28(20-33(30)60)65-22-23-6-4-3-5-7-23/h3-18,20,31-32,34-35,60H,19,21-22H2,1-2H3/b56-55+.

What are the key properties of 6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(2-hydroxy-4-phenylmethoxyphenyl)-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-(2-hydroxy-4-phenylmethoxyphenyl)-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 930.71 g/mol, XLogP of 9.92, 9 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-(2-hydroxy-4-phenylmethoxyphenyl)-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 4217515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).