2-[4-[4-[4-[5-[2-[2-[4-[4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenoxy]phenoxy]phenyl]isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindol-2-yl]phenoxy]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylic acid

C73H42F6N4O12 — CID 101160911

About 2-[4-[4-[4-[5-[2-[2-[4-[4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenoxy]phenoxy]phenyl]isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindol-2-yl]phenoxy]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylic acid

2-[4-[4-[4-[5-[2-[2-[4-[4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenoxy]phenoxy]phenyl]isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindol-2-yl]phenoxy]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 101160911) has the molecular formula C73H42F6N4O12 and a molecular weight of 1281.14 g/mol. Its IUPAC name is 2-[4-[4-[4-[5-[2-[2-[4-[4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenoxy]phenoxy]phenyl]isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindol-2-yl]phenoxy]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[4-[4-[5-[2-[2-[4-[4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenoxy]phenoxy]phenyl]isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindol-2-yl]phenoxy]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylic acid
• PubChem CID: 101160911
• Molecular Formula: C73H42F6N4O12
• Molecular Weight: 1281.14 g/mol
• Exact Mass: 1280.27
• IUPAC Name: 2-[4-[4-[4-[5-[2-[2-[4-[4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenoxy]phenoxy]phenyl]isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindol-2-yl]phenoxy]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2c(c1)C(=O)N(c1ccc(Oc3ccc(Oc4ccc(-n5cc6ccc(C(c7ccc8cn(-c9ccc(Oc%10ccc(Oc%11ccc(N%12C(=O)c%13ccc(C(=O)O)cc%13C%12=O)cc%11)cc%10)cc9)cc8c7)(C(F)(F)F)C(F)(F)F)cc6c5)cc4)cc3)cc1)C2=O
• InChI: InChI=1S/C73H42F6N4O12/c74-72(75,76)71(73(77,78)79,47-5-1-43-37-80(39-45(43)33-47)49-7-15-53(16-8-49)92-57-23-27-59(28-24-57)94-55-19-11-51(12-20-55)82-65(84)61-31-3-41(69(88)89)35-63(61)67(82)86)48-6-2-44-38-81(40-46(44)34-48)50-9-17-54(18-10-50)93-58-25-29-60(30-26-58)95-56-21-13-52(14-22-56)83-66(85)62-32-4-42(70(90)91)36-64(62)68(83)87/h1-40H,(H,88,89)(H,90,91)
• InChIKey: LDEVETIJNJNABZ-UHFFFAOYSA-N
• XLogP: 17.15
• TPSA: 196.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1281.14
LogP ≤ 5	17.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide_misc(2)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[5-[2-[2-[4-[4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenoxy]phenoxy]phenyl]isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindol-2-yl]phenoxy]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylic acid?

The IUPAC name of 2-[4-[4-[4-[5-[2-[2-[4-[4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenoxy]phenoxy]phenyl]isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindol-2-yl]phenoxy]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylic acid (CID 101160911) is 2-[4-[4-[4-[5-[2-[2-[4-[4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenoxy]phenoxy]phenyl]isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindol-2-yl]phenoxy]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylic acid.

What is the SMILES notation for 2-[4-[4-[4-[5-[2-[2-[4-[4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenoxy]phenoxy]phenyl]isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindol-2-yl]phenoxy]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylic acid?

The canonical SMILES for 2-[4-[4-[4-[5-[2-[2-[4-[4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenoxy]phenoxy]phenyl]isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindol-2-yl]phenoxy]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(=O)N(c1ccc(Oc3ccc(Oc4ccc(-n5cc6ccc(C(c7ccc8cn(-c9ccc(Oc%10ccc(Oc%11ccc(N%12C(=O)c%13ccc(C(=O)O)cc%13C%12=O)cc%11)cc%10)cc9)cc8c7)(C(F)(F)F)C(F)(F)F)cc6c5)cc4)cc3)cc1)C2=O.

What is the InChIKey of 2-[4-[4-[4-[5-[2-[2-[4-[4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenoxy]phenoxy]phenyl]isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindol-2-yl]phenoxy]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylic acid?

The InChIKey is LDEVETIJNJNABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H42F6N4O12/c74-72(75,76)71(73(77,78)79,47-5-1-43-37-80(39-45(43)33-47)49-7-15-53(16-8-49)92-57-23-27-59(28-24-57)94-55-19-11-51(12-20-55)82-65(84)61-31-3-41(69(88)89)35-63(61)67(82)86)48-6-2-44-38-81(40-46(44)34-48)50-9-17-54(18-10-50)93-58-25-29-60(30-26-58)95-56-21-13-52(14-22-56)83-66(85)62-32-4-42(70(90)91)36-64(62)68(83)87/h1-40H,(H,88,89)(H,90,91).

What are the key properties of 2-[4-[4-[4-[5-[2-[2-[4-[4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenoxy]phenoxy]phenyl]isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindol-2-yl]phenoxy]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylic acid?

2-[4-[4-[4-[5-[2-[2-[4-[4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenoxy]phenoxy]phenyl]isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindol-2-yl]phenoxy]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 1281.14 g/mol, XLogP of 17.15, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[4-[5-[2-[2-[4-[4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenoxy]phenoxy]phenyl]isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindol-2-yl]phenoxy]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 101160911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).