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

C90H58O2 — CID 89124995

IUPAC3-[4-[3-ethynyl-5-[4-[3-oxo-5-phenyl-2,4-bis(4-phenylphenyl)cyclopenta-1,4-dien-1-yl]phenyl]phenyl]phenyl]-4-phenyl-2,5-bis(4-phenylphenyl)cyclopenta-2,4-dien-1-one
SMILESC#Cc1cc(-c2ccc(C3=C(c4ccc(-c5ccccc5)cc4)C(=O)C(c4ccc(-c5ccccc5)cc4)=C3c3ccccc3)cc2)cc(-c2ccc(C3=C(c4ccc(-c5ccccc5)cc4)C(=O)C(c4ccc(-c5ccccc5)cc4)=C3c3ccccc3)cc2)c1
InChIInChI=1S/C90H58O2/c1-2-60-57-79(69-41-45-73(46-42-69)83-81(71-29-17-7-18-30-71)85(75-49-33-65(34-50-75)61-21-9-3-10-22-61)89(91)87(83)77-53-37-67(38-54-77)63-25-13-5-14-26-63)59-80(58-60)70-43-47-74(48-44-70)84-82(72-31-19-8-20-32-72)86(76-51-35-66(36-52-76)62-23-11-4-12-24-62)90(92)88(84)78-55-39-68(40-56-78)64-27-15-6-16-28-64/h1,3-59H
InChIKeyGRITYRMILFQHIT-UHFFFAOYSA-N
MW1171.45 g/mol
LogP21.88
Rot. Bonds14

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

3-[4-[3-ethynyl-5-[4-[3-oxo-5-phenyl-2,4-bis(4-phenylphenyl)cyclopenta-1,4-dien-1-yl]phenyl]phenyl]phenyl]-4-phenyl-2,5-bis(4-phenylphenyl)cyclopenta-2,4-dien-1-one (PubChem CID 89124995) has the molecular formula C90H58O2 and a molecular weight of 1171.45 g/mol. Its IUPAC name is 3-[4-[3-ethynyl-5-[4-[3-oxo-5-phenyl-2,4-bis(4-phenylphenyl)cyclopenta-1,4-dien-1-yl]phenyl]phenyl]phenyl]-4-phenyl-2,5-bis(4-phenylphenyl)cyclopenta-2,4-dien-1-one.

Molecular Properties

Compound Name3-[4-[3-ethynyl-5-[4-[3-oxo-5-phenyl-2,4-bis(4-phenylphenyl)cyclopenta-1,4-dien-1-yl]phenyl]phenyl]phenyl]-4-phenyl-2,5-bis(4-phenylphenyl)cyclopenta-2,4-dien-1-one
PubChem CID89124995
Molecular FormulaC90H58O2
Molecular Weight1171.45 g/mol
Exact Mass1170.44
IUPAC Name3-[4-[3-ethynyl-5-[4-[3-oxo-5-phenyl-2,4-bis(4-phenylphenyl)cyclopenta-1,4-dien-1-yl]phenyl]phenyl]phenyl]-4-phenyl-2,5-bis(4-phenylphenyl)cyclopenta-2,4-dien-1-one
SMILESC#Cc1cc(-c2ccc(C3=C(c4ccc(-c5ccccc5)cc4)C(=O)C(c4ccc(-c5ccccc5)cc4)=C3c3ccccc3)cc2)cc(-c2ccc(C3=C(c4ccc(-c5ccccc5)cc4)C(=O)C(c4ccc(-c5ccccc5)cc4)=C3c3ccccc3)cc2)c1
InChIInChI=1S/C90H58O2/c1-2-60-57-79(69-41-45-73(46-42-69)83-81(71-29-17-7-18-30-71)85(75-49-33-65(34-50-75)61-21-9-3-10-22-61)89(91)87(83)77-53-37-67(38-54-77)63-25-13-5-14-26-63)59-80(58-60)70-43-47-74(48-44-70)84-82(72-31-19-8-20-32-72)86(76-51-35-66(36-52-76)62-23-11-4-12-24-62)90(92)88(84)78-55-39-68(40-56-78)64-27-15-6-16-28-64/h1,3-59H
InChIKeyGRITYRMILFQHIT-UHFFFAOYSA-N
XLogP21.88
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001171.45
LogP ≤ 521.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

3-(3-ethynylphenyl)-2,4,5-triphenylcyclopenta-2,4-dien-1-one
CID 150087629
1-ethynyl-3-phenyl-5-(3-phenylphenyl)benzene
CID 150339707
3-[3-[3-oxo-2,4-diphenyl-5-[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]-5-(2-phenylethynyl)phenyl]-2,5-diphenyl-4-[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one
CID 59731101
3-[3-[3-oxo-2,4-diphenyl-5-[3-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenyl]-2,5-diphenyl-4-[3-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one
CID 71210162
2-(4-methylphenyl)-5-[3-[4-(4-methylphenyl)-5-oxo-2,3-diphenylcyclopenta-1,3-dien-1-yl]phenyl]-3,4-diphenylcyclopenta-2,4-dien-1-one
CID 10771140
ethane;2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-one
CID 91380826
1-ethynyl-3,5-bis(2-phenylphenyl)benzene
CID 156748515
4-[3-(4-carboxyphenyl)-5-ethynylphenyl]benzoic acid
CID 22140387
3-[4-[4-[3-oxo-5-[4-[4-[3-oxo-2,5-diphenyl-4-(4-phenylphenyl)cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-2-phenyl-4-(4-phenylphenyl)cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-2,4-diphenyl-5-(4-phenylphenyl)cyclopenta-2,4-dien-1-one
CID 89119547
4-[4-[4-[3-oxo-5-[4-[4-[3-oxo-4,5-diphenyl-2-(4-phenylphenyl)cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-2-phenyl-4-(4-phenylphenyl)cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-2,3-diphenyl-5-(4-phenylphenyl)cyclopenta-2,4-dien-1-one
CID 89382687
3,4-bis(4-fluorophenyl)-2,5-diphenylcyclopenta-2,4-dien-1-one
CID 634528
3,4-bis(4-bromophenyl)-2,5-diphenylcyclopenta-2,4-dien-1-one
CID 3106868

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-ethynyl-5-[4-[3-oxo-5-phenyl-2,4-bis(4-phenylphenyl)cyclopenta-1,4-dien-1-yl]phenyl]phenyl]phenyl]-4-phenyl-2,5-bis(4-phenylphenyl)cyclopenta-2,4-dien-1-one?
The IUPAC name of 3-[4-[3-ethynyl-5-[4-[3-oxo-5-phenyl-2,4-bis(4-phenylphenyl)cyclopenta-1,4-dien-1-yl]phenyl]phenyl]phenyl]-4-phenyl-2,5-bis(4-phenylphenyl)cyclopenta-2,4-dien-1-one (CID 89124995) is 3-[4-[3-ethynyl-5-[4-[3-oxo-5-phenyl-2,4-bis(4-phenylphenyl)cyclopenta-1,4-dien-1-yl]phenyl]phenyl]phenyl]-4-phenyl-2,5-bis(4-phenylphenyl)cyclopenta-2,4-dien-1-one.
What is the SMILES notation for 3-[4-[3-ethynyl-5-[4-[3-oxo-5-phenyl-2,4-bis(4-phenylphenyl)cyclopenta-1,4-dien-1-yl]phenyl]phenyl]phenyl]-4-phenyl-2,5-bis(4-phenylphenyl)cyclopenta-2,4-dien-1-one?
The canonical SMILES for 3-[4-[3-ethynyl-5-[4-[3-oxo-5-phenyl-2,4-bis(4-phenylphenyl)cyclopenta-1,4-dien-1-yl]phenyl]phenyl]phenyl]-4-phenyl-2,5-bis(4-phenylphenyl)cyclopenta-2,4-dien-1-one is C#Cc1cc(-c2ccc(C3=C(c4ccc(-c5ccccc5)cc4)C(=O)C(c4ccc(-c5ccccc5)cc4)=C3c3ccccc3)cc2)cc(-c2ccc(C3=C(c4ccc(-c5ccccc5)cc4)C(=O)C(c4ccc(-c5ccccc5)cc4)=C3c3ccccc3)cc2)c1.
What is the InChIKey of 3-[4-[3-ethynyl-5-[4-[3-oxo-5-phenyl-2,4-bis(4-phenylphenyl)cyclopenta-1,4-dien-1-yl]phenyl]phenyl]phenyl]-4-phenyl-2,5-bis(4-phenylphenyl)cyclopenta-2,4-dien-1-one?
The InChIKey is GRITYRMILFQHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H58O2/c1-2-60-57-79(69-41-45-73(46-42-69)83-81(71-29-17-7-18-30-71)85(75-49-33-65(34-50-75)61-21-9-3-10-22-61)89(91)87(83)77-53-37-67(38-54-77)63-25-13-5-14-26-63)59-80(58-60)70-43-47-74(48-44-70)84-82(72-31-19-8-20-32-72)86(76-51-35-66(36-52-76)62-23-11-4-12-24-62)90(92)88(84)78-55-39-68(40-56-78)64-27-15-6-16-28-64/h1,3-59H.
What are the key properties of 3-[4-[3-ethynyl-5-[4-[3-oxo-5-phenyl-2,4-bis(4-phenylphenyl)cyclopenta-1,4-dien-1-yl]phenyl]phenyl]phenyl]-4-phenyl-2,5-bis(4-phenylphenyl)cyclopenta-2,4-dien-1-one?
3-[4-[3-ethynyl-5-[4-[3-oxo-5-phenyl-2,4-bis(4-phenylphenyl)cyclopenta-1,4-dien-1-yl]phenyl]phenyl]phenyl]-4-phenyl-2,5-bis(4-phenylphenyl)cyclopenta-2,4-dien-1-one has a molecular weight of 1171.45 g/mol, XLogP of 21.88, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-ethynyl-5-[4-[3-oxo-5-phenyl-2,4-bis(4-phenylphenyl)cyclopenta-1,4-dien-1-yl]phenyl]phenyl]phenyl]-4-phenyl-2,5-bis(4-phenylphenyl)cyclopenta-2,4-dien-1-one is sourced from PubChem (CID 89124995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).