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

C68H42O2 — CID 71210162

IUPAC3-[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
SMILESO=C1C(c2ccccc2)=C(c2cccc(C#Cc3ccccc3)c2)C(c2cccc(C3=C(c4ccccc4)C(=O)C(c4ccccc4)=C3c3cccc(C#Cc4ccccc4)c3)c2)=C1c1ccccc1
InChIInChI=1S/C68H42O2/c69-67-63(51-28-11-3-12-29-51)59(55-36-19-26-49(44-55)42-40-47-22-7-1-8-23-47)61(65(67)53-32-15-5-16-33-53)57-38-21-39-58(46-57)62-60(56-37-20-27-50(45-56)43-41-48-24-9-2-10-25-48)64(52-30-13-4-14-31-52)68(70)66(62)54-34-17-6-18-35-54/h1-39,44-46H
InChIKeyIVQFTSUTCNOXFH-UHFFFAOYSA-N
MW891.08 g/mol
LogP14.70
Rot. Bonds8

About 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

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 (PubChem CID 71210162) has the molecular formula C68H42O2 and a molecular weight of 891.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID71210162
Molecular FormulaC68H42O2
Molecular Weight891.08 g/mol
Exact Mass890.32
IUPAC Name3-[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
SMILESO=C1C(c2ccccc2)=C(c2cccc(C#Cc3ccccc3)c2)C(c2cccc(C3=C(c4ccccc4)C(=O)C(c4ccccc4)=C3c3cccc(C#Cc4ccccc4)c3)c2)=C1c1ccccc1
InChIInChI=1S/C68H42O2/c69-67-63(51-28-11-3-12-29-51)59(55-36-19-26-49(44-55)42-40-47-22-7-1-8-23-47)61(65(67)53-32-15-5-16-33-53)57-38-21-39-58(46-57)62-60(56-37-20-27-50(45-56)43-41-48-24-9-2-10-25-48)64(52-30-13-4-14-31-52)68(70)66(62)54-34-17-6-18-35-54/h1-39,44-46H
InChIKeyIVQFTSUTCNOXFH-UHFFFAOYSA-N
XLogP14.70
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.08
LogP ≤ 514.70
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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1C(c2ccccc2)=C(c2cccc(C#Cc3ccccc3)c2)C(c2cccc(C3=C(c4ccccc4)C(=O)C(c4ccccc4)=C3c3cccc(C#Cc4ccccc4)c3)c2)=C1c1ccccc1.
What is the InChIKey of 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?
The InChIKey is IVQFTSUTCNOXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H42O2/c69-67-63(51-28-11-3-12-29-51)59(55-36-19-26-49(44-55)42-40-47-22-7-1-8-23-47)61(65(67)53-32-15-5-16-33-53)57-38-21-39-58(46-57)62-60(56-37-20-27-50(45-56)43-41-48-24-9-2-10-25-48)64(52-30-13-4-14-31-52)68(70)66(62)54-34-17-6-18-35-54/h1-39,44-46H.
What are the key properties of 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?
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 has a molecular weight of 891.08 g/mol, XLogP of 14.70, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71210162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).