2-methyl-5-[2-[3-methyl-4-[4-[5-[2-[3-methyl-5-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione

C70H39F3N4O10 — CID 126627913

About 2-methyl-5-[2-[3-methyl-4-[4-[5-[2-[3-methyl-5-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione

2-methyl-5-[2-[3-methyl-4-[4-[5-[2-[3-methyl-5-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione (PubChem CID 126627913) has the molecular formula C70H39F3N4O10 and a molecular weight of 1153.09 g/mol. Its IUPAC name is 2-methyl-5-[2-[3-methyl-4-[4-[5-[2-[3-methyl-5-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-methyl-5-[2-[3-methyl-4-[4-[5-[2-[3-methyl-5-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
• PubChem CID: 126627913
• Molecular Formula: C70H39F3N4O10
• Molecular Weight: 1153.09 g/mol
• Exact Mass: 1152.26
• IUPAC Name: 2-methyl-5-[2-[3-methyl-4-[4-[5-[2-[3-methyl-5-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
• SMILES: Cc1cc(C#Cc2ccc(C#Cc3ccccc3)cc2)cc(N2C(=O)c3ccc(Oc4ccc5c(c4)C(=O)N(c4ccc(-c6ccc(N7C(=O)c8ccc(Oc9ccc%10c(c9)C(=O)N(C)C%10=O)cc8C7=O)cc6C)c(C(F)(F)F)c4)C5=O)cc3C2=O)c1
• InChI: InChI=1S/C70H39F3N4O10/c1-38-29-43(16-15-42-13-11-41(12-14-42)10-9-40-7-5-4-6-8-40)32-46(30-38)77-66(82)56-28-22-50(37-60(56)69(77)85)87-49-21-27-55-59(36-49)68(84)76(65(55)81)45-18-24-52(61(33-45)70(71,72)73)51-23-17-44(31-39(51)2)75-64(80)54-26-20-48(35-58(54)67(75)83)86-47-19-25-53-57(34-47)63(79)74(3)62(53)78/h4-8,11-14,17-37H,1-3H3
• InChIKey: KCSLHQOHEMDMMH-UHFFFAOYSA-N
• XLogP: 13.00
• TPSA: 167.98 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1153.09
LogP ≤ 5	13.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[2-[3-methyl-4-[4-[5-[2-[3-methyl-5-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione?

The IUPAC name of 2-methyl-5-[2-[3-methyl-4-[4-[5-[2-[3-methyl-5-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione (CID 126627913) is 2-methyl-5-[2-[3-methyl-4-[4-[5-[2-[3-methyl-5-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione.

What is the SMILES notation for 2-methyl-5-[2-[3-methyl-4-[4-[5-[2-[3-methyl-5-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione?

The canonical SMILES for 2-methyl-5-[2-[3-methyl-4-[4-[5-[2-[3-methyl-5-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione is Cc1cc(C#Cc2ccc(C#Cc3ccccc3)cc2)cc(N2C(=O)c3ccc(Oc4ccc5c(c4)C(=O)N(c4ccc(-c6ccc(N7C(=O)c8ccc(Oc9ccc%10c(c9)C(=O)N(C)C%10=O)cc8C7=O)cc6C)c(C(F)(F)F)c4)C5=O)cc3C2=O)c1.

What is the InChIKey of 2-methyl-5-[2-[3-methyl-4-[4-[5-[2-[3-methyl-5-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione?

The InChIKey is KCSLHQOHEMDMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H39F3N4O10/c1-38-29-43(16-15-42-13-11-41(12-14-42)10-9-40-7-5-4-6-8-40)32-46(30-38)77-66(82)56-28-22-50(37-60(56)69(77)85)87-49-21-27-55-59(36-49)68(84)76(65(55)81)45-18-24-52(61(33-45)70(71,72)73)51-23-17-44(31-39(51)2)75-64(80)54-26-20-48(35-58(54)67(75)83)86-47-19-25-53-57(34-47)63(79)74(3)62(53)78/h4-8,11-14,17-37H,1-3H3.

What are the key properties of 2-methyl-5-[2-[3-methyl-4-[4-[5-[2-[3-methyl-5-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione?

2-methyl-5-[2-[3-methyl-4-[4-[5-[2-[3-methyl-5-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione has a molecular weight of 1153.09 g/mol, XLogP of 13.00, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-5-[2-[3-methyl-4-[4-[5-[2-[3-methyl-5-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione is sourced from PubChem (CID 126627913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).