2-[4-[4-[2-[4-[4-[1,3-dioxo-5-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione

C59H38N2O6 — CID 155220082

IUPAC2-[4-[4-[2-[4-[4-[1,3-dioxo-5-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione
SMILESCC(C)(c1ccc(Oc2ccc(N3C(=O)c4ccc(C#Cc5ccccc5)cc4C3=O)cc2)cc1)c1ccc(Oc2ccc(N3C(=O)c4ccc(C#Cc5ccccc5)cc4C3=O)cc2)cc1
InChIInChI=1S/C59H38N2O6/c1-59(2,43-19-27-47(28-20-43)66-49-31-23-45(24-32-49)60-55(62)51-35-17-41(37-53(51)57(60)64)15-13-39-9-5-3-6-10-39)44-21-29-48(30-22-44)67-50-33-25-46(26-34-50)61-56(63)52-36-18-42(38-54(52)58(61)65)16-14-40-11-7-4-8-12-40/h3-12,17-38H,1-2H3
InChIKeyCPHZWFDQPAKOOA-UHFFFAOYSA-N
MW870.96 g/mol
LogP12.00
Rot. Bonds8

About 2-[4-[4-[2-[4-[4-[1,3-dioxo-5-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione

2-[4-[4-[2-[4-[4-[1,3-dioxo-5-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione (PubChem CID 155220082) has the molecular formula C59H38N2O6 and a molecular weight of 870.96 g/mol. Its IUPAC name is 2-[4-[4-[2-[4-[4-[1,3-dioxo-5-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-[2-[4-[4-[1,3-dioxo-5-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione
PubChem CID155220082
Molecular FormulaC59H38N2O6
Molecular Weight870.96 g/mol
Exact Mass870.27
IUPAC Name2-[4-[4-[2-[4-[4-[1,3-dioxo-5-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione
SMILESCC(C)(c1ccc(Oc2ccc(N3C(=O)c4ccc(C#Cc5ccccc5)cc4C3=O)cc2)cc1)c1ccc(Oc2ccc(N3C(=O)c4ccc(C#Cc5ccccc5)cc4C3=O)cc2)cc1
InChIInChI=1S/C59H38N2O6/c1-59(2,43-19-27-47(28-20-43)66-49-31-23-45(24-32-49)60-55(62)51-35-17-41(37-53(51)57(60)64)15-13-39-9-5-3-6-10-39)44-21-29-48(30-22-44)67-50-33-25-46(26-34-50)61-56(63)52-36-18-42(38-54(52)58(61)65)16-14-40-11-7-4-8-12-40/h3-12,17-38H,1-2H3
InChIKeyCPHZWFDQPAKOOA-UHFFFAOYSA-N
XLogP12.00
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.96
LogP ≤ 512.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[4-[2-[4-[4-[1,3-dioxo-5-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-[4-[4-[1,3-dioxo-5-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione?
The IUPAC name of 2-[4-[4-[2-[4-[4-[1,3-dioxo-5-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione (CID 155220082) is 2-[4-[4-[2-[4-[4-[1,3-dioxo-5-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[4-[2-[4-[4-[1,3-dioxo-5-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione?
The canonical SMILES for 2-[4-[4-[2-[4-[4-[1,3-dioxo-5-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione is CC(C)(c1ccc(Oc2ccc(N3C(=O)c4ccc(C#Cc5ccccc5)cc4C3=O)cc2)cc1)c1ccc(Oc2ccc(N3C(=O)c4ccc(C#Cc5ccccc5)cc4C3=O)cc2)cc1.
What is the InChIKey of 2-[4-[4-[2-[4-[4-[1,3-dioxo-5-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione?
The InChIKey is CPHZWFDQPAKOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H38N2O6/c1-59(2,43-19-27-47(28-20-43)66-49-31-23-45(24-32-49)60-55(62)51-35-17-41(37-53(51)57(60)64)15-13-39-9-5-3-6-10-39)44-21-29-48(30-22-44)67-50-33-25-46(26-34-50)61-56(63)52-36-18-42(38-54(52)58(61)65)16-14-40-11-7-4-8-12-40/h3-12,17-38H,1-2H3.
What are the key properties of 2-[4-[4-[2-[4-[4-[1,3-dioxo-5-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione?
2-[4-[4-[2-[4-[4-[1,3-dioxo-5-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione has a molecular weight of 870.96 g/mol, XLogP of 12.00, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-[4-[4-[1,3-dioxo-5-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione is sourced from PubChem (CID 155220082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).