[4-[3-[4-[4-[3-(2-phenylethynyl)phenoxy]benzoyl]phenoxy]phenoxy]phenyl]-[4-[4-[2-[3-[4-[4-[3-(2-phenylethynyl)phenoxy]benzoyl]phenoxy]phenyl]ethynyl]phenoxy]phenyl]methanone

C87H54O9 — CID 59782555

IUPAC[4-[3-[4-[4-[3-(2-phenylethynyl)phenoxy]benzoyl]phenoxy]phenoxy]phenyl]-[4-[4-[2-[3-[4-[4-[3-(2-phenylethynyl)phenoxy]benzoyl]phenoxy]phenyl]ethynyl]phenoxy]phenyl]methanone
SMILESO=C(c1ccc(Oc2cccc(C#Cc3ccccc3)c2)cc1)c1ccc(Oc2cccc(C#Cc3ccc(Oc4ccc(C(=O)c5ccc(Oc6cccc(Oc7ccc(C(=O)c8ccc(Oc9cccc(C#Cc%10ccccc%10)c9)cc8)cc7)c6)cc5)cc4)cc3)c2)cc1
InChIInChI=1S/C87H54O9/c88-85(71-39-53-78(54-40-71)95-83-21-10-22-84(60-83)96-79-55-41-72(42-56-79)87(90)70-37-49-76(50-38-70)93-81-19-8-16-65(58-81)27-24-62-13-5-2-6-14-62)67-31-45-74(46-32-67)91-73-43-29-63(30-44-73)25-28-66-17-9-20-82(59-66)94-77-51-35-69(36-52-77)86(89)68-33-47-75(48-34-68)92-80-18-7-15-64(57-80)26-23-61-11-3-1-4-12-61/h1-22,29-60H
InChIKeyUSFYYYSVDZEBMK-UHFFFAOYSA-N
MW1243.38 g/mol
LogP20.33
Rot. Bonds18

About [4-[3-[4-[4-[3-(2-phenylethynyl)phenoxy]benzoyl]phenoxy]phenoxy]phenyl]-[4-[4-[2-[3-[4-[4-[3-(2-phenylethynyl)phenoxy]benzoyl]phenoxy]phenyl]ethynyl]phenoxy]phenyl]methanone

[4-[3-[4-[4-[3-(2-phenylethynyl)phenoxy]benzoyl]phenoxy]phenoxy]phenyl]-[4-[4-[2-[3-[4-[4-[3-(2-phenylethynyl)phenoxy]benzoyl]phenoxy]phenyl]ethynyl]phenoxy]phenyl]methanone (PubChem CID 59782555) has the molecular formula C87H54O9 and a molecular weight of 1243.38 g/mol. Its IUPAC name is [4-[3-[4-[4-[3-(2-phenylethynyl)phenoxy]benzoyl]phenoxy]phenoxy]phenyl]-[4-[4-[2-[3-[4-[4-[3-(2-phenylethynyl)phenoxy]benzoyl]phenoxy]phenyl]ethynyl]phenoxy]phenyl]methanone.

Molecular Properties

Compound Name[4-[3-[4-[4-[3-(2-phenylethynyl)phenoxy]benzoyl]phenoxy]phenoxy]phenyl]-[4-[4-[2-[3-[4-[4-[3-(2-phenylethynyl)phenoxy]benzoyl]phenoxy]phenyl]ethynyl]phenoxy]phenyl]methanone
PubChem CID59782555
Molecular FormulaC87H54O9
Molecular Weight1243.38 g/mol
Exact Mass1242.38
IUPAC Name[4-[3-[4-[4-[3-(2-phenylethynyl)phenoxy]benzoyl]phenoxy]phenoxy]phenyl]-[4-[4-[2-[3-[4-[4-[3-(2-phenylethynyl)phenoxy]benzoyl]phenoxy]phenyl]ethynyl]phenoxy]phenyl]methanone
SMILESO=C(c1ccc(Oc2cccc(C#Cc3ccccc3)c2)cc1)c1ccc(Oc2cccc(C#Cc3ccc(Oc4ccc(C(=O)c5ccc(Oc6cccc(Oc7ccc(C(=O)c8ccc(Oc9cccc(C#Cc%10ccccc%10)c9)cc8)cc7)c6)cc5)cc4)cc3)c2)cc1
InChIInChI=1S/C87H54O9/c88-85(71-39-53-78(54-40-71)95-83-21-10-22-84(60-83)96-79-55-41-72(42-56-79)87(90)70-37-49-76(50-38-70)93-81-19-8-16-65(58-81)27-24-62-13-5-2-6-14-62)67-31-45-74(46-32-67)91-73-43-29-63(30-44-73)25-28-66-17-9-20-82(59-66)94-77-51-35-69(36-52-77)86(89)68-33-47-75(48-34-68)92-80-18-7-15-64(57-80)26-23-61-11-3-1-4-12-61/h1-22,29-60H
InChIKeyUSFYYYSVDZEBMK-UHFFFAOYSA-N
XLogP20.33
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001243.38
LogP ≤ 520.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [4-[3-[4-[4-[3-(2-phenylethynyl)phenoxy]benzoyl]phenoxy]phenoxy]phenyl]-[4-[4-[2-[3-[4-[4-[3-(2-phenylethynyl)phenoxy]benzoyl]phenoxy]phenyl]ethynyl]phenoxy]phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-[4-[3-(2-phenylethynyl)phenoxy]benzoyl]phenoxy]phenoxy]phenyl]-[4-[4-[2-[3-[4-[4-[3-(2-phenylethynyl)phenoxy]benzoyl]phenoxy]phenyl]ethynyl]phenoxy]phenyl]methanone?
The IUPAC name of [4-[3-[4-[4-[3-(2-phenylethynyl)phenoxy]benzoyl]phenoxy]phenoxy]phenyl]-[4-[4-[2-[3-[4-[4-[3-(2-phenylethynyl)phenoxy]benzoyl]phenoxy]phenyl]ethynyl]phenoxy]phenyl]methanone (CID 59782555) is [4-[3-[4-[4-[3-(2-phenylethynyl)phenoxy]benzoyl]phenoxy]phenoxy]phenyl]-[4-[4-[2-[3-[4-[4-[3-(2-phenylethynyl)phenoxy]benzoyl]phenoxy]phenyl]ethynyl]phenoxy]phenyl]methanone.
What is the SMILES notation for [4-[3-[4-[4-[3-(2-phenylethynyl)phenoxy]benzoyl]phenoxy]phenoxy]phenyl]-[4-[4-[2-[3-[4-[4-[3-(2-phenylethynyl)phenoxy]benzoyl]phenoxy]phenyl]ethynyl]phenoxy]phenyl]methanone?
The canonical SMILES for [4-[3-[4-[4-[3-(2-phenylethynyl)phenoxy]benzoyl]phenoxy]phenoxy]phenyl]-[4-[4-[2-[3-[4-[4-[3-(2-phenylethynyl)phenoxy]benzoyl]phenoxy]phenyl]ethynyl]phenoxy]phenyl]methanone is O=C(c1ccc(Oc2cccc(C#Cc3ccccc3)c2)cc1)c1ccc(Oc2cccc(C#Cc3ccc(Oc4ccc(C(=O)c5ccc(Oc6cccc(Oc7ccc(C(=O)c8ccc(Oc9cccc(C#Cc%10ccccc%10)c9)cc8)cc7)c6)cc5)cc4)cc3)c2)cc1.
What is the InChIKey of [4-[3-[4-[4-[3-(2-phenylethynyl)phenoxy]benzoyl]phenoxy]phenoxy]phenyl]-[4-[4-[2-[3-[4-[4-[3-(2-phenylethynyl)phenoxy]benzoyl]phenoxy]phenyl]ethynyl]phenoxy]phenyl]methanone?
The InChIKey is USFYYYSVDZEBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H54O9/c88-85(71-39-53-78(54-40-71)95-83-21-10-22-84(60-83)96-79-55-41-72(42-56-79)87(90)70-37-49-76(50-38-70)93-81-19-8-16-65(58-81)27-24-62-13-5-2-6-14-62)67-31-45-74(46-32-67)91-73-43-29-63(30-44-73)25-28-66-17-9-20-82(59-66)94-77-51-35-69(36-52-77)86(89)68-33-47-75(48-34-68)92-80-18-7-15-64(57-80)26-23-61-11-3-1-4-12-61/h1-22,29-60H.
What are the key properties of [4-[3-[4-[4-[3-(2-phenylethynyl)phenoxy]benzoyl]phenoxy]phenoxy]phenyl]-[4-[4-[2-[3-[4-[4-[3-(2-phenylethynyl)phenoxy]benzoyl]phenoxy]phenyl]ethynyl]phenoxy]phenyl]methanone?
[4-[3-[4-[4-[3-(2-phenylethynyl)phenoxy]benzoyl]phenoxy]phenoxy]phenyl]-[4-[4-[2-[3-[4-[4-[3-(2-phenylethynyl)phenoxy]benzoyl]phenoxy]phenyl]ethynyl]phenoxy]phenyl]methanone has a molecular weight of 1243.38 g/mol, XLogP of 20.33, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-[4-[3-(2-phenylethynyl)phenoxy]benzoyl]phenoxy]phenoxy]phenyl]-[4-[4-[2-[3-[4-[4-[3-(2-phenylethynyl)phenoxy]benzoyl]phenoxy]phenyl]ethynyl]phenoxy]phenyl]methanone is sourced from PubChem (CID 59782555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).