2-[4-[4-[2-[4-[4-[4-[2-(2,6-dibromo-4-nitrophenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-4-[1,3-dioxo-2-(2-phenylphenyl)isoindol-5-yl]isoindole-1,3-dione

C77H39Br2F6N5O12 — CID 129211096

About 2-[4-[4-[2-[4-[4-[4-[2-(2,6-dibromo-4-nitrophenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-4-[1,3-dioxo-2-(2-phenylphenyl)isoindol-5-yl]isoindole-1,3-dione

2-[4-[4-[2-[4-[4-[4-[2-(2,6-dibromo-4-nitrophenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-4-[1,3-dioxo-2-(2-phenylphenyl)isoindol-5-yl]isoindole-1,3-dione (PubChem CID 129211096) has the molecular formula C77H39Br2F6N5O12 and a molecular weight of 1499.98 g/mol. Its IUPAC name is 2-[4-[4-[2-[4-[4-[4-[2-(2,6-dibromo-4-nitrophenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-4-[1,3-dioxo-2-(2-phenylphenyl)isoindol-5-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[4-[4-[2-[4-[4-[4-[2-(2,6-dibromo-4-nitrophenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-4-[1,3-dioxo-2-(2-phenylphenyl)isoindol-5-yl]isoindole-1,3-dione
• PubChem CID: 129211096
• Molecular Formula: C77H39Br2F6N5O12
• Molecular Weight: 1499.98 g/mol
• Exact Mass: 1497.09
• IUPAC Name: 2-[4-[4-[2-[4-[4-[4-[2-(2,6-dibromo-4-nitrophenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-4-[1,3-dioxo-2-(2-phenylphenyl)isoindol-5-yl]isoindole-1,3-dione
• SMILES: O=C1c2cccc(-c3ccc4c(c3)C(=O)N(c3ccccc3-c3ccccc3)C4=O)c2C(=O)N1c1ccc(Oc2ccc(C(c3ccc(Oc4ccc(N5C(=O)c6cccc(-c7ccc8c(c7)C(=O)N(c7c(Br)cc([N+](=O)[O-])cc7Br)C8=O)c6C5=O)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C77H39Br2F6N5O12/c78-61-38-47(90(99)100)39-62(79)66(61)89-68(92)56-35-17-42(37-60(56)72(89)96)54-12-7-14-58-65(54)74(98)87(70(58)94)46-24-32-51(33-25-46)102-49-28-20-44(21-29-49)75(76(80,81)82,77(83,84)85)43-18-26-48(27-19-43)101-50-30-22-45(23-31-50)86-69(93)57-13-6-11-53(64(57)73(86)97)41-16-34-55-59(36-41)71(95)88(67(55)91)63-15-5-4-10-52(63)40-8-2-1-3-9-40/h1-39H
• InChIKey: VRWYJQGWDWGLBR-UHFFFAOYSA-N
• XLogP: 18.32
• TPSA: 211.12 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1499.98
LogP ≤ 5	18.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-[4-[4-[4-[2-(2,6-dibromo-4-nitrophenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-4-[1,3-dioxo-2-(2-phenylphenyl)isoindol-5-yl]isoindole-1,3-dione?

The IUPAC name of 2-[4-[4-[2-[4-[4-[4-[2-(2,6-dibromo-4-nitrophenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-4-[1,3-dioxo-2-(2-phenylphenyl)isoindol-5-yl]isoindole-1,3-dione (CID 129211096) is 2-[4-[4-[2-[4-[4-[4-[2-(2,6-dibromo-4-nitrophenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-4-[1,3-dioxo-2-(2-phenylphenyl)isoindol-5-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-[4-[4-[2-[4-[4-[4-[2-(2,6-dibromo-4-nitrophenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-4-[1,3-dioxo-2-(2-phenylphenyl)isoindol-5-yl]isoindole-1,3-dione?

The canonical SMILES for 2-[4-[4-[2-[4-[4-[4-[2-(2,6-dibromo-4-nitrophenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-4-[1,3-dioxo-2-(2-phenylphenyl)isoindol-5-yl]isoindole-1,3-dione is O=C1c2cccc(-c3ccc4c(c3)C(=O)N(c3ccccc3-c3ccccc3)C4=O)c2C(=O)N1c1ccc(Oc2ccc(C(c3ccc(Oc4ccc(N5C(=O)c6cccc(-c7ccc8c(c7)C(=O)N(c7c(Br)cc([N+](=O)[O-])cc7Br)C8=O)c6C5=O)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1.

What is the InChIKey of 2-[4-[4-[2-[4-[4-[4-[2-(2,6-dibromo-4-nitrophenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-4-[1,3-dioxo-2-(2-phenylphenyl)isoindol-5-yl]isoindole-1,3-dione?

The InChIKey is VRWYJQGWDWGLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H39Br2F6N5O12/c78-61-38-47(90(99)100)39-62(79)66(61)89-68(92)56-35-17-42(37-60(56)72(89)96)54-12-7-14-58-65(54)74(98)87(70(58)94)46-24-32-51(33-25-46)102-49-28-20-44(21-29-49)75(76(80,81)82,77(83,84)85)43-18-26-48(27-19-43)101-50-30-22-45(23-31-50)86-69(93)57-13-6-11-53(64(57)73(86)97)41-16-34-55-59(36-41)71(95)88(67(55)91)63-15-5-4-10-52(63)40-8-2-1-3-9-40/h1-39H.

What are the key properties of 2-[4-[4-[2-[4-[4-[4-[2-(2,6-dibromo-4-nitrophenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-4-[1,3-dioxo-2-(2-phenylphenyl)isoindol-5-yl]isoindole-1,3-dione?

2-[4-[4-[2-[4-[4-[4-[2-(2,6-dibromo-4-nitrophenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-4-[1,3-dioxo-2-(2-phenylphenyl)isoindol-5-yl]isoindole-1,3-dione has a molecular weight of 1499.98 g/mol, XLogP of 18.32, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[2-[4-[4-[4-[2-(2,6-dibromo-4-nitrophenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-4-[1,3-dioxo-2-(2-phenylphenyl)isoindol-5-yl]isoindole-1,3-dione is sourced from PubChem (CID 129211096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).