2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(3-methylpentan-3-yl)cyclohexa-1,5-dien-1-yl]oxyphenyl]propan-2-yl]phenoxy]phenyl]-5-[4-[2-[4-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]butan-2-yl]phenoxy]isoindole-1,3-dione

C71H66F6N2O8 — CID 170091180

About 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(3-methylpentan-3-yl)cyclohexa-1,5-dien-1-yl]oxyphenyl]propan-2-yl]phenoxy]phenyl]-5-[4-[2-[4-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]butan-2-yl]phenoxy]isoindole-1,3-dione

2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(3-methylpentan-3-yl)cyclohexa-1,5-dien-1-yl]oxyphenyl]propan-2-yl]phenoxy]phenyl]-5-[4-[2-[4-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]butan-2-yl]phenoxy]isoindole-1,3-dione (PubChem CID 170091180) has the molecular formula C71H66F6N2O8 and a molecular weight of 1189.30 g/mol. Its IUPAC name is 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(3-methylpentan-3-yl)cyclohexa-1,5-dien-1-yl]oxyphenyl]propan-2-yl]phenoxy]phenyl]-5-[4-[2-[4-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]butan-2-yl]phenoxy]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(3-methylpentan-3-yl)cyclohexa-1,5-dien-1-yl]oxyphenyl]propan-2-yl]phenoxy]phenyl]-5-[4-[2-[4-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]butan-2-yl]phenoxy]isoindole-1,3-dione
• PubChem CID: 170091180
• Molecular Formula: C71H66F6N2O8
• Molecular Weight: 1189.30 g/mol
• Exact Mass: 1188.47
• IUPAC Name: 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(3-methylpentan-3-yl)cyclohexa-1,5-dien-1-yl]oxyphenyl]propan-2-yl]phenoxy]phenyl]-5-[4-[2-[4-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]butan-2-yl]phenoxy]isoindole-1,3-dione
• SMILES: CCC(C)(c1ccc(Oc2ccc3c(c2)C(=O)N(c2ccc(Oc4ccc(C(c5ccc(OC6=CCC(C(C)(CC)CC)C=C6)cc5)(C(F)(F)F)C(F)(F)F)cc4)cc2)C3=O)cc1)c1ccc(Oc2ccc3c(c2)C(=O)N(C(C)(CC)CC)C3=O)cc1
• InChI: InChI=1S/C71H66F6N2O8/c1-9-66(6,10-2)44-14-26-50(27-15-44)84-51-32-20-47(21-33-51)69(70(72,73)74,71(75,76)77)48-22-34-52(35-23-48)85-55-36-24-49(25-37-55)78-62(80)58-40-38-56(42-60(58)63(78)81)86-53-28-16-45(17-29-53)68(8,13-5)46-18-30-54(31-19-46)87-57-39-41-59-61(43-57)65(83)79(64(59)82)67(7,11-3)12-4/h14,16-44H,9-13,15H2,1-8H3
• InChIKey: SMSRDEIIYPZTLC-UHFFFAOYSA-N
• XLogP: 18.83
• TPSA: 111.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1189.30
LogP ≤ 5	18.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(3-methylpentan-3-yl)cyclohexa-1,5-dien-1-yl]oxyphenyl]propan-2-yl]phenoxy]phenyl]-5-[4-[2-[4-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]butan-2-yl]phenoxy]isoindole-1,3-dione?

The IUPAC name of 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(3-methylpentan-3-yl)cyclohexa-1,5-dien-1-yl]oxyphenyl]propan-2-yl]phenoxy]phenyl]-5-[4-[2-[4-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]butan-2-yl]phenoxy]isoindole-1,3-dione (CID 170091180) is 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(3-methylpentan-3-yl)cyclohexa-1,5-dien-1-yl]oxyphenyl]propan-2-yl]phenoxy]phenyl]-5-[4-[2-[4-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]butan-2-yl]phenoxy]isoindole-1,3-dione.

What is the SMILES notation for 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(3-methylpentan-3-yl)cyclohexa-1,5-dien-1-yl]oxyphenyl]propan-2-yl]phenoxy]phenyl]-5-[4-[2-[4-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]butan-2-yl]phenoxy]isoindole-1,3-dione?

The canonical SMILES for 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(3-methylpentan-3-yl)cyclohexa-1,5-dien-1-yl]oxyphenyl]propan-2-yl]phenoxy]phenyl]-5-[4-[2-[4-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]butan-2-yl]phenoxy]isoindole-1,3-dione is CCC(C)(c1ccc(Oc2ccc3c(c2)C(=O)N(c2ccc(Oc4ccc(C(c5ccc(OC6=CCC(C(C)(CC)CC)C=C6)cc5)(C(F)(F)F)C(F)(F)F)cc4)cc2)C3=O)cc1)c1ccc(Oc2ccc3c(c2)C(=O)N(C(C)(CC)CC)C3=O)cc1.

What is the InChIKey of 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(3-methylpentan-3-yl)cyclohexa-1,5-dien-1-yl]oxyphenyl]propan-2-yl]phenoxy]phenyl]-5-[4-[2-[4-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]butan-2-yl]phenoxy]isoindole-1,3-dione?

The InChIKey is SMSRDEIIYPZTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H66F6N2O8/c1-9-66(6,10-2)44-14-26-50(27-15-44)84-51-32-20-47(21-33-51)69(70(72,73)74,71(75,76)77)48-22-34-52(35-23-48)85-55-36-24-49(25-37-55)78-62(80)58-40-38-56(42-60(58)63(78)81)86-53-28-16-45(17-29-53)68(8,13-5)46-18-30-54(31-19-46)87-57-39-41-59-61(43-57)65(83)79(64(59)82)67(7,11-3)12-4/h14,16-44H,9-13,15H2,1-8H3.

What are the key properties of 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(3-methylpentan-3-yl)cyclohexa-1,5-dien-1-yl]oxyphenyl]propan-2-yl]phenoxy]phenyl]-5-[4-[2-[4-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]butan-2-yl]phenoxy]isoindole-1,3-dione?

2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(3-methylpentan-3-yl)cyclohexa-1,5-dien-1-yl]oxyphenyl]propan-2-yl]phenoxy]phenyl]-5-[4-[2-[4-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]butan-2-yl]phenoxy]isoindole-1,3-dione has a molecular weight of 1189.30 g/mol, XLogP of 18.83, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(3-methylpentan-3-yl)cyclohexa-1,5-dien-1-yl]oxyphenyl]propan-2-yl]phenoxy]phenyl]-5-[4-[2-[4-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]butan-2-yl]phenoxy]isoindole-1,3-dione is sourced from PubChem (CID 170091180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).