3-[4-[4-[(1E,3Z)-2-[4-[(Z,3E)-3-ethylidenehex-4-en-1-ynyl]phenyl]-1-(4-methylphenyl)-5-oxo-4-phenylhexa-1,3-dien-3-yl]phenoxy]phenyl]-2-phenyl-4,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one

C84H60O3 — CID 143023271

IUPAC3-[4-[4-[(1E,3Z)-2-[4-[(Z,3E)-3-ethylidenehex-4-en-1-ynyl]phenyl]-1-(4-methylphenyl)-5-oxo-4-phenylhexa-1,3-dien-3-yl]phenoxy]phenyl]-2-phenyl-4,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one
SMILESC/C=C\C(C#Cc1ccc(C(=C\c2ccc(C)cc2)/C(=C(\C(C)=O)c2ccccc2)c2ccc(Oc3ccc(C4=C(c5ccccc5)C(=O)C(c5ccc(C#Cc6ccccc6)cc5)=C4c4ccc(C#Cc5ccccc5)cc4)cc3)cc2)cc1)=C/C
InChIInChI=1S/C84H60O3/c1-5-19-61(6-2)32-33-64-38-44-68(45-39-64)77(58-67-30-28-59(3)29-31-67)79(78(60(4)85)69-24-15-9-16-25-69)71-50-54-75(55-51-71)87-76-56-52-73(53-57-76)81-80(72-46-40-65(41-47-72)36-34-62-20-11-7-12-21-62)83(84(86)82(81)70-26-17-10-18-27-70)74-48-42-66(43-49-74)37-35-63-22-13-8-14-23-63/h5-31,38-58H,1-4H3/b19-5-,61-6+,77-58+,79-78+
InChIKeySQJOEIFNOOIQEL-GCNRGRDPSA-N
MW1117.40 g/mol
LogP19.31
Rot. Bonds13

About 3-[4-[4-[(1E,3Z)-2-[4-[(Z,3E)-3-ethylidenehex-4-en-1-ynyl]phenyl]-1-(4-methylphenyl)-5-oxo-4-phenylhexa-1,3-dien-3-yl]phenoxy]phenyl]-2-phenyl-4,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one

3-[4-[4-[(1E,3Z)-2-[4-[(Z,3E)-3-ethylidenehex-4-en-1-ynyl]phenyl]-1-(4-methylphenyl)-5-oxo-4-phenylhexa-1,3-dien-3-yl]phenoxy]phenyl]-2-phenyl-4,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one (PubChem CID 143023271) has the molecular formula C84H60O3 and a molecular weight of 1117.40 g/mol. Its IUPAC name is 3-[4-[4-[(1E,3Z)-2-[4-[(Z,3E)-3-ethylidenehex-4-en-1-ynyl]phenyl]-1-(4-methylphenyl)-5-oxo-4-phenylhexa-1,3-dien-3-yl]phenoxy]phenyl]-2-phenyl-4,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one.

Molecular Properties

Compound Name3-[4-[4-[(1E,3Z)-2-[4-[(Z,3E)-3-ethylidenehex-4-en-1-ynyl]phenyl]-1-(4-methylphenyl)-5-oxo-4-phenylhexa-1,3-dien-3-yl]phenoxy]phenyl]-2-phenyl-4,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one
PubChem CID143023271
Molecular FormulaC84H60O3
Molecular Weight1117.40 g/mol
Exact Mass1116.45
IUPAC Name3-[4-[4-[(1E,3Z)-2-[4-[(Z,3E)-3-ethylidenehex-4-en-1-ynyl]phenyl]-1-(4-methylphenyl)-5-oxo-4-phenylhexa-1,3-dien-3-yl]phenoxy]phenyl]-2-phenyl-4,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one
SMILESC/C=C\C(C#Cc1ccc(C(=C\c2ccc(C)cc2)/C(=C(\C(C)=O)c2ccccc2)c2ccc(Oc3ccc(C4=C(c5ccccc5)C(=O)C(c5ccc(C#Cc6ccccc6)cc5)=C4c4ccc(C#Cc5ccccc5)cc4)cc3)cc2)cc1)=C/C
InChIInChI=1S/C84H60O3/c1-5-19-61(6-2)32-33-64-38-44-68(45-39-64)77(58-67-30-28-59(3)29-31-67)79(78(60(4)85)69-24-15-9-16-25-69)71-50-54-75(55-51-71)87-76-56-52-73(53-57-76)81-80(72-46-40-65(41-47-72)36-34-62-20-11-7-12-21-62)83(84(86)82(81)70-26-17-10-18-27-70)74-48-42-66(43-49-74)37-35-63-22-13-8-14-23-63/h5-31,38-58H,1-4H3/b19-5-,61-6+,77-58+,79-78+
InChIKeySQJOEIFNOOIQEL-GCNRGRDPSA-N
XLogP19.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001117.40
LogP ≤ 519.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[(1E,3Z)-2-[4-[(Z,3E)-3-ethylidenehex-4-en-1-ynyl]phenyl]-1-(4-methylphenyl)-5-oxo-4-phenylhexa-1,3-dien-3-yl]phenoxy]phenyl]-2-phenyl-4,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one?
The IUPAC name of 3-[4-[4-[(1E,3Z)-2-[4-[(Z,3E)-3-ethylidenehex-4-en-1-ynyl]phenyl]-1-(4-methylphenyl)-5-oxo-4-phenylhexa-1,3-dien-3-yl]phenoxy]phenyl]-2-phenyl-4,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one (CID 143023271) is 3-[4-[4-[(1E,3Z)-2-[4-[(Z,3E)-3-ethylidenehex-4-en-1-ynyl]phenyl]-1-(4-methylphenyl)-5-oxo-4-phenylhexa-1,3-dien-3-yl]phenoxy]phenyl]-2-phenyl-4,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one.
What is the SMILES notation for 3-[4-[4-[(1E,3Z)-2-[4-[(Z,3E)-3-ethylidenehex-4-en-1-ynyl]phenyl]-1-(4-methylphenyl)-5-oxo-4-phenylhexa-1,3-dien-3-yl]phenoxy]phenyl]-2-phenyl-4,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one?
The canonical SMILES for 3-[4-[4-[(1E,3Z)-2-[4-[(Z,3E)-3-ethylidenehex-4-en-1-ynyl]phenyl]-1-(4-methylphenyl)-5-oxo-4-phenylhexa-1,3-dien-3-yl]phenoxy]phenyl]-2-phenyl-4,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one is C/C=C\C(C#Cc1ccc(C(=C\c2ccc(C)cc2)/C(=C(\C(C)=O)c2ccccc2)c2ccc(Oc3ccc(C4=C(c5ccccc5)C(=O)C(c5ccc(C#Cc6ccccc6)cc5)=C4c4ccc(C#Cc5ccccc5)cc4)cc3)cc2)cc1)=C/C.
What is the InChIKey of 3-[4-[4-[(1E,3Z)-2-[4-[(Z,3E)-3-ethylidenehex-4-en-1-ynyl]phenyl]-1-(4-methylphenyl)-5-oxo-4-phenylhexa-1,3-dien-3-yl]phenoxy]phenyl]-2-phenyl-4,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one?
The InChIKey is SQJOEIFNOOIQEL-GCNRGRDPSA-N. The full InChI is InChI=1S/C84H60O3/c1-5-19-61(6-2)32-33-64-38-44-68(45-39-64)77(58-67-30-28-59(3)29-31-67)79(78(60(4)85)69-24-15-9-16-25-69)71-50-54-75(55-51-71)87-76-56-52-73(53-57-76)81-80(72-46-40-65(41-47-72)36-34-62-20-11-7-12-21-62)83(84(86)82(81)70-26-17-10-18-27-70)74-48-42-66(43-49-74)37-35-63-22-13-8-14-23-63/h5-31,38-58H,1-4H3/b19-5-,61-6+,77-58+,79-78+.
What are the key properties of 3-[4-[4-[(1E,3Z)-2-[4-[(Z,3E)-3-ethylidenehex-4-en-1-ynyl]phenyl]-1-(4-methylphenyl)-5-oxo-4-phenylhexa-1,3-dien-3-yl]phenoxy]phenyl]-2-phenyl-4,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one?
3-[4-[4-[(1E,3Z)-2-[4-[(Z,3E)-3-ethylidenehex-4-en-1-ynyl]phenyl]-1-(4-methylphenyl)-5-oxo-4-phenylhexa-1,3-dien-3-yl]phenoxy]phenyl]-2-phenyl-4,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one has a molecular weight of 1117.40 g/mol, XLogP of 19.31, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[(1E,3Z)-2-[4-[(Z,3E)-3-ethylidenehex-4-en-1-ynyl]phenyl]-1-(4-methylphenyl)-5-oxo-4-phenylhexa-1,3-dien-3-yl]phenoxy]phenyl]-2-phenyl-4,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one is sourced from PubChem (CID 143023271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).