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

C84H52O3 — CID 143043893

IUPAC2-(4-ethenylphenyl)-4-[4-[4-[3-oxo-2-phenyl-4,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-5-phenyl-3-[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one
SMILESC=Cc1ccc(C2=C(c3ccc(C#Cc4ccccc4)cc3)C(c3ccc(Oc4ccc(C5=C(c6ccccc6)C(=O)C(c6ccc(C#Cc7ccccc7)cc6)=C5c5ccc(C#Cc6ccccc6)cc5)cc4)cc3)=C(c3ccccc3)C2=O)cc1
InChIInChI=1S/C84H52O3/c1-2-58-34-42-71(43-35-58)81-75(67-44-36-62(37-45-67)31-28-59-18-8-3-9-19-59)77(79(83(81)85)65-24-14-6-15-25-65)69-50-54-73(55-51-69)87-74-56-52-70(53-57-74)78-76(68-46-38-63(39-47-68)32-29-60-20-10-4-11-21-60)82(84(86)80(78)66-26-16-7-17-27-66)72-48-40-64(41-49-72)33-30-61-22-12-5-13-23-61/h2-27,34-57H,1H2
InChIKeyYCCPHIUIEPRSLA-UHFFFAOYSA-N
MW1109.34 g/mol
LogP18.53
Rot. Bonds11

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

2-(4-ethenylphenyl)-4-[4-[4-[3-oxo-2-phenyl-4,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-5-phenyl-3-[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one (PubChem CID 143043893) has the molecular formula C84H52O3 and a molecular weight of 1109.34 g/mol. Its IUPAC name is 2-(4-ethenylphenyl)-4-[4-[4-[3-oxo-2-phenyl-4,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-5-phenyl-3-[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one.

Molecular Properties

Compound Name2-(4-ethenylphenyl)-4-[4-[4-[3-oxo-2-phenyl-4,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-5-phenyl-3-[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one
PubChem CID143043893
Molecular FormulaC84H52O3
Molecular Weight1109.34 g/mol
Exact Mass1108.39
IUPAC Name2-(4-ethenylphenyl)-4-[4-[4-[3-oxo-2-phenyl-4,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-5-phenyl-3-[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one
SMILESC=Cc1ccc(C2=C(c3ccc(C#Cc4ccccc4)cc3)C(c3ccc(Oc4ccc(C5=C(c6ccccc6)C(=O)C(c6ccc(C#Cc7ccccc7)cc6)=C5c5ccc(C#Cc6ccccc6)cc5)cc4)cc3)=C(c3ccccc3)C2=O)cc1
InChIInChI=1S/C84H52O3/c1-2-58-34-42-71(43-35-58)81-75(67-44-36-62(37-45-67)31-28-59-18-8-3-9-19-59)77(79(83(81)85)65-24-14-6-15-25-65)69-50-54-73(55-51-69)87-74-56-52-70(53-57-74)78-76(68-46-38-63(39-47-68)32-29-60-20-10-4-11-21-60)82(84(86)80(78)66-26-16-7-17-27-66)72-48-40-64(41-49-72)33-30-61-22-12-5-13-23-61/h2-27,34-57H,1H2
InChIKeyYCCPHIUIEPRSLA-UHFFFAOYSA-N
XLogP18.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001109.34
LogP ≤ 518.53
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 2-(4-ethenylphenyl)-4-[4-[4-[3-oxo-2-phenyl-4,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-5-phenyl-3-[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethenylphenyl)-4-[4-[4-[3-oxo-2-phenyl-4,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-5-phenyl-3-[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one?
The IUPAC name of 2-(4-ethenylphenyl)-4-[4-[4-[3-oxo-2-phenyl-4,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-5-phenyl-3-[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one (CID 143043893) is 2-(4-ethenylphenyl)-4-[4-[4-[3-oxo-2-phenyl-4,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-5-phenyl-3-[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one.
What is the SMILES notation for 2-(4-ethenylphenyl)-4-[4-[4-[3-oxo-2-phenyl-4,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-5-phenyl-3-[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one?
The canonical SMILES for 2-(4-ethenylphenyl)-4-[4-[4-[3-oxo-2-phenyl-4,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-5-phenyl-3-[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one is C=Cc1ccc(C2=C(c3ccc(C#Cc4ccccc4)cc3)C(c3ccc(Oc4ccc(C5=C(c6ccccc6)C(=O)C(c6ccc(C#Cc7ccccc7)cc6)=C5c5ccc(C#Cc6ccccc6)cc5)cc4)cc3)=C(c3ccccc3)C2=O)cc1.
What is the InChIKey of 2-(4-ethenylphenyl)-4-[4-[4-[3-oxo-2-phenyl-4,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-5-phenyl-3-[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one?
The InChIKey is YCCPHIUIEPRSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H52O3/c1-2-58-34-42-71(43-35-58)81-75(67-44-36-62(37-45-67)31-28-59-18-8-3-9-19-59)77(79(83(81)85)65-24-14-6-15-25-65)69-50-54-73(55-51-69)87-74-56-52-70(53-57-74)78-76(68-46-38-63(39-47-68)32-29-60-20-10-4-11-21-60)82(84(86)80(78)66-26-16-7-17-27-66)72-48-40-64(41-49-72)33-30-61-22-12-5-13-23-61/h2-27,34-57H,1H2.
What are the key properties of 2-(4-ethenylphenyl)-4-[4-[4-[3-oxo-2-phenyl-4,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-5-phenyl-3-[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one?
2-(4-ethenylphenyl)-4-[4-[4-[3-oxo-2-phenyl-4,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-5-phenyl-3-[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one has a molecular weight of 1109.34 g/mol, XLogP of 18.53, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethenylphenyl)-4-[4-[4-[3-oxo-2-phenyl-4,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-5-phenyl-3-[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one is sourced from PubChem (CID 143043893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).