4-[4-[4-[3-oxo-5-phenyl-2-[4-(2-phenylethynyl)phenyl]-4-(4-phenylphenyl)cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-3-phenyl-2-[4-(2-phenylethynyl)phenyl]-5-(4-phenylphenyl)cyclopenta-2,4-dien-1-one

C86H54O3 — CID 88904931

IUPAC4-[4-[4-[3-oxo-5-phenyl-2-[4-(2-phenylethynyl)phenyl]-4-(4-phenylphenyl)cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-3-phenyl-2-[4-(2-phenylethynyl)phenyl]-5-(4-phenylphenyl)cyclopenta-2,4-dien-1-one
SMILESO=C1C(c2ccc(-c3ccccc3)cc2)=C(c2ccccc2)C(c2ccc(Oc3ccc(C4=C(c5ccc(-c6ccccc6)cc5)C(=O)C(c5ccc(C#Cc6ccccc6)cc5)=C4c4ccccc4)cc3)cc2)=C1c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C86H54O3/c87-85-81(71-39-35-61(36-40-71)33-31-59-19-7-1-8-20-59)77(67-27-15-5-16-28-67)80(84(85)74-49-45-66(46-50-74)64-25-13-4-14-26-64)70-53-57-76(58-54-70)89-75-55-51-69(52-56-75)79-78(68-29-17-6-18-30-68)83(73-47-43-65(44-48-73)63-23-11-3-12-24-63)86(88)82(79)72-41-37-62(38-42-72)34-32-60-21-9-2-10-22-60/h1-30,35-58H
InChIKeyUVMJBTSUMAFNDN-UHFFFAOYSA-N
MW1135.38 g/mol
LogP19.82
Rot. Bonds12

About 4-[4-[4-[3-oxo-5-phenyl-2-[4-(2-phenylethynyl)phenyl]-4-(4-phenylphenyl)cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-3-phenyl-2-[4-(2-phenylethynyl)phenyl]-5-(4-phenylphenyl)cyclopenta-2,4-dien-1-one

4-[4-[4-[3-oxo-5-phenyl-2-[4-(2-phenylethynyl)phenyl]-4-(4-phenylphenyl)cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-3-phenyl-2-[4-(2-phenylethynyl)phenyl]-5-(4-phenylphenyl)cyclopenta-2,4-dien-1-one (PubChem CID 88904931) has the molecular formula C86H54O3 and a molecular weight of 1135.38 g/mol. Its IUPAC name is 4-[4-[4-[3-oxo-5-phenyl-2-[4-(2-phenylethynyl)phenyl]-4-(4-phenylphenyl)cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-3-phenyl-2-[4-(2-phenylethynyl)phenyl]-5-(4-phenylphenyl)cyclopenta-2,4-dien-1-one.

Molecular Properties

Compound Name4-[4-[4-[3-oxo-5-phenyl-2-[4-(2-phenylethynyl)phenyl]-4-(4-phenylphenyl)cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-3-phenyl-2-[4-(2-phenylethynyl)phenyl]-5-(4-phenylphenyl)cyclopenta-2,4-dien-1-one
PubChem CID88904931
Molecular FormulaC86H54O3
Molecular Weight1135.38 g/mol
Exact Mass1134.41
IUPAC Name4-[4-[4-[3-oxo-5-phenyl-2-[4-(2-phenylethynyl)phenyl]-4-(4-phenylphenyl)cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-3-phenyl-2-[4-(2-phenylethynyl)phenyl]-5-(4-phenylphenyl)cyclopenta-2,4-dien-1-one
SMILESO=C1C(c2ccc(-c3ccccc3)cc2)=C(c2ccccc2)C(c2ccc(Oc3ccc(C4=C(c5ccc(-c6ccccc6)cc5)C(=O)C(c5ccc(C#Cc6ccccc6)cc5)=C4c4ccccc4)cc3)cc2)=C1c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C86H54O3/c87-85-81(71-39-35-61(36-40-71)33-31-59-19-7-1-8-20-59)77(67-27-15-5-16-28-67)80(84(85)74-49-45-66(46-50-74)64-25-13-4-14-26-64)70-53-57-76(58-54-70)89-75-55-51-69(52-56-75)79-78(68-29-17-6-18-30-68)83(73-47-43-65(44-48-73)63-23-11-3-12-24-63)86(88)82(79)72-41-37-62(38-42-72)34-32-60-21-9-2-10-22-60/h1-30,35-58H
InChIKeyUVMJBTSUMAFNDN-UHFFFAOYSA-N
XLogP19.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001135.38
LogP ≤ 519.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[4-[4-[3-oxo-5-phenyl-2-[4-(2-phenylethynyl)phenyl]-4-(4-phenylphenyl)cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-3-phenyl-2-[4-(2-phenylethynyl)phenyl]-5-(4-phenylphenyl)cyclopenta-2,4-dien-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[3-oxo-5-phenyl-2-[4-(2-phenylethynyl)phenyl]-4-(4-phenylphenyl)cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-3-phenyl-2-[4-(2-phenylethynyl)phenyl]-5-(4-phenylphenyl)cyclopenta-2,4-dien-1-one?
The IUPAC name of 4-[4-[4-[3-oxo-5-phenyl-2-[4-(2-phenylethynyl)phenyl]-4-(4-phenylphenyl)cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-3-phenyl-2-[4-(2-phenylethynyl)phenyl]-5-(4-phenylphenyl)cyclopenta-2,4-dien-1-one (CID 88904931) is 4-[4-[4-[3-oxo-5-phenyl-2-[4-(2-phenylethynyl)phenyl]-4-(4-phenylphenyl)cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-3-phenyl-2-[4-(2-phenylethynyl)phenyl]-5-(4-phenylphenyl)cyclopenta-2,4-dien-1-one.
What is the SMILES notation for 4-[4-[4-[3-oxo-5-phenyl-2-[4-(2-phenylethynyl)phenyl]-4-(4-phenylphenyl)cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-3-phenyl-2-[4-(2-phenylethynyl)phenyl]-5-(4-phenylphenyl)cyclopenta-2,4-dien-1-one?
The canonical SMILES for 4-[4-[4-[3-oxo-5-phenyl-2-[4-(2-phenylethynyl)phenyl]-4-(4-phenylphenyl)cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-3-phenyl-2-[4-(2-phenylethynyl)phenyl]-5-(4-phenylphenyl)cyclopenta-2,4-dien-1-one is O=C1C(c2ccc(-c3ccccc3)cc2)=C(c2ccccc2)C(c2ccc(Oc3ccc(C4=C(c5ccc(-c6ccccc6)cc5)C(=O)C(c5ccc(C#Cc6ccccc6)cc5)=C4c4ccccc4)cc3)cc2)=C1c1ccc(C#Cc2ccccc2)cc1.
What is the InChIKey of 4-[4-[4-[3-oxo-5-phenyl-2-[4-(2-phenylethynyl)phenyl]-4-(4-phenylphenyl)cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-3-phenyl-2-[4-(2-phenylethynyl)phenyl]-5-(4-phenylphenyl)cyclopenta-2,4-dien-1-one?
The InChIKey is UVMJBTSUMAFNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H54O3/c87-85-81(71-39-35-61(36-40-71)33-31-59-19-7-1-8-20-59)77(67-27-15-5-16-28-67)80(84(85)74-49-45-66(46-50-74)64-25-13-4-14-26-64)70-53-57-76(58-54-70)89-75-55-51-69(52-56-75)79-78(68-29-17-6-18-30-68)83(73-47-43-65(44-48-73)63-23-11-3-12-24-63)86(88)82(79)72-41-37-62(38-42-72)34-32-60-21-9-2-10-22-60/h1-30,35-58H.
What are the key properties of 4-[4-[4-[3-oxo-5-phenyl-2-[4-(2-phenylethynyl)phenyl]-4-(4-phenylphenyl)cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-3-phenyl-2-[4-(2-phenylethynyl)phenyl]-5-(4-phenylphenyl)cyclopenta-2,4-dien-1-one?
4-[4-[4-[3-oxo-5-phenyl-2-[4-(2-phenylethynyl)phenyl]-4-(4-phenylphenyl)cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-3-phenyl-2-[4-(2-phenylethynyl)phenyl]-5-(4-phenylphenyl)cyclopenta-2,4-dien-1-one has a molecular weight of 1135.38 g/mol, XLogP of 19.82, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[3-oxo-5-phenyl-2-[4-(2-phenylethynyl)phenyl]-4-(4-phenylphenyl)cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-3-phenyl-2-[4-(2-phenylethynyl)phenyl]-5-(4-phenylphenyl)cyclopenta-2,4-dien-1-one is sourced from PubChem (CID 88904931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).