3-(3-ethynylphenyl)-2,4,5-triphenylcyclopenta-2,4-dien-1-one

C31H20O — CID 150087629

IUPAC3-(3-ethynylphenyl)-2,4,5-triphenylcyclopenta-2,4-dien-1-one
SMILESC#Cc1cccc(C2=C(c3ccccc3)C(=O)C(c3ccccc3)=C2c2ccccc2)c1
InChIInChI=1S/C31H20O/c1-2-22-13-12-20-26(21-22)28-27(23-14-6-3-7-15-23)29(24-16-8-4-9-17-24)31(32)30(28)25-18-10-5-11-19-25/h1,3-21H
InChIKeyDSODYZHLXBGUKQ-UHFFFAOYSA-N
MW408.50 g/mol
LogP6.77
Rot. Bonds4

About 3-(3-ethynylphenyl)-2,4,5-triphenylcyclopenta-2,4-dien-1-one

3-(3-ethynylphenyl)-2,4,5-triphenylcyclopenta-2,4-dien-1-one (PubChem CID 150087629) has the molecular formula C31H20O and a molecular weight of 408.50 g/mol. Its IUPAC name is 3-(3-ethynylphenyl)-2,4,5-triphenylcyclopenta-2,4-dien-1-one.

Molecular Properties

Compound Name3-(3-ethynylphenyl)-2,4,5-triphenylcyclopenta-2,4-dien-1-one
PubChem CID150087629
Molecular FormulaC31H20O
Molecular Weight408.50 g/mol
Exact Mass408.15
IUPAC Name3-(3-ethynylphenyl)-2,4,5-triphenylcyclopenta-2,4-dien-1-one
SMILESC#Cc1cccc(C2=C(c3ccccc3)C(=O)C(c3ccccc3)=C2c2ccccc2)c1
InChIInChI=1S/C31H20O/c1-2-22-13-12-20-26(21-22)28-27(23-14-6-3-7-15-23)29(24-16-8-4-9-17-24)31(32)30(28)25-18-10-5-11-19-25/h1,3-21H
InChIKeyDSODYZHLXBGUKQ-UHFFFAOYSA-N
XLogP6.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(3-ethynylphenyl)-2,4,5-triphenylcyclopenta-2,4-dien-1-one with MolForge

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Related Compounds

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
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
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
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-phenyl-5-(3-phenylphenyl)benzene
CID 150339707
2,5-bis(3,4-diphenylphenyl)-3,4-diphenylcyclopenta-2,4-dien-1-one
CID 166446387
2-(3-ethynylphenyl)benzene-1,3-dicarboxylic acid
CID 150178179
(1,2-13C2)ethynylbenzene
CID 71309164
2,5-bis(3,5-dimethylphenyl)-3,4-diphenylcyclopenta-2,4-dien-1-one
CID 142347274
3-[4-[4-[3-oxo-2-phenyl-4,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-2-phenyl-4,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one;4-[4-[4-[3-oxo-2-phenyl-4,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-2-phenyl-3,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one;4-[4-[4-[3-oxo-4-phenyl-2,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-2-phenyl-3,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one
CID 158101422
4-[4-[4-[3-oxo-5-[4-[4-[3-oxo-2,5-diphenyl-4-[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-2-phenyl-4-[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-2,3-diphenyl-5-[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one;3-[4-[4-[3-oxo-5-[4-[4-[3-oxo-2-phenyl-4,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-2-phenyl-4-[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-2-phenyl-4,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one;4-[4-[4-[3-oxo-5-[4-[4-[3-oxo-2-phenyl-4,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-4-phenyl-2-[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-2-phenyl-3,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one;4-[4-[4-[3-oxo-5-[4-[4-[3-oxo-4-phenyl-2,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-2-phenyl-4-[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-2-phenyl-3,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one
CID 161273289

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethynylphenyl)-2,4,5-triphenylcyclopenta-2,4-dien-1-one?
The IUPAC name of 3-(3-ethynylphenyl)-2,4,5-triphenylcyclopenta-2,4-dien-1-one (CID 150087629) is 3-(3-ethynylphenyl)-2,4,5-triphenylcyclopenta-2,4-dien-1-one.
What is the SMILES notation for 3-(3-ethynylphenyl)-2,4,5-triphenylcyclopenta-2,4-dien-1-one?
The canonical SMILES for 3-(3-ethynylphenyl)-2,4,5-triphenylcyclopenta-2,4-dien-1-one is C#Cc1cccc(C2=C(c3ccccc3)C(=O)C(c3ccccc3)=C2c2ccccc2)c1.
What is the InChIKey of 3-(3-ethynylphenyl)-2,4,5-triphenylcyclopenta-2,4-dien-1-one?
The InChIKey is DSODYZHLXBGUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20O/c1-2-22-13-12-20-26(21-22)28-27(23-14-6-3-7-15-23)29(24-16-8-4-9-17-24)31(32)30(28)25-18-10-5-11-19-25/h1,3-21H.
What are the key properties of 3-(3-ethynylphenyl)-2,4,5-triphenylcyclopenta-2,4-dien-1-one?
3-(3-ethynylphenyl)-2,4,5-triphenylcyclopenta-2,4-dien-1-one has a molecular weight of 408.50 g/mol, XLogP of 6.77, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethynylphenyl)-2,4,5-triphenylcyclopenta-2,4-dien-1-one is sourced from PubChem (CID 150087629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).