3-(4-methylphenyl)-4-[4-[2-[4-[3-oxo-2,4-diphenyl-5-[4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]phenyl]ethynyl]phenyl]-2,5-diphenylcyclopenta-2,4-dien-1-one

C62H39F3O2 — CID 123533466

IUPAC3-(4-methylphenyl)-4-[4-[2-[4-[3-oxo-2,4-diphenyl-5-[4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]phenyl]ethynyl]phenyl]-2,5-diphenylcyclopenta-2,4-dien-1-one
SMILESCc1ccc(C2=C(c3ccccc3)C(=O)C(c3ccccc3)=C2c2ccc(C#Cc3ccc(C4=C(c5ccccc5)C(=O)C(c5ccccc5)=C4c4ccc(C(F)(F)F)cc4)cc3)cc2)cc1
InChIInChI=1S/C62H39F3O2/c1-40-22-30-47(31-23-40)52-53(57(44-16-8-3-9-17-44)60(66)56(52)43-14-6-2-7-15-43)48-32-26-41(27-33-48)24-25-42-28-34-49(35-29-42)54-55(50-36-38-51(39-37-50)62(63,64)65)59(46-20-12-5-13-21-46)61(67)58(54)45-18-10-4-11-19-45/h2-23,26-39H,1H3
InChIKeyTTWKHQSZHNTOLU-UHFFFAOYSA-N
MW872.99 g/mol
LogP14.62
Rot. Bonds8

About 3-(4-methylphenyl)-4-[4-[2-[4-[3-oxo-2,4-diphenyl-5-[4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]phenyl]ethynyl]phenyl]-2,5-diphenylcyclopenta-2,4-dien-1-one

3-(4-methylphenyl)-4-[4-[2-[4-[3-oxo-2,4-diphenyl-5-[4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]phenyl]ethynyl]phenyl]-2,5-diphenylcyclopenta-2,4-dien-1-one (PubChem CID 123533466) has the molecular formula C62H39F3O2 and a molecular weight of 872.99 g/mol. Its IUPAC name is 3-(4-methylphenyl)-4-[4-[2-[4-[3-oxo-2,4-diphenyl-5-[4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]phenyl]ethynyl]phenyl]-2,5-diphenylcyclopenta-2,4-dien-1-one.

Molecular Properties

Compound Name3-(4-methylphenyl)-4-[4-[2-[4-[3-oxo-2,4-diphenyl-5-[4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]phenyl]ethynyl]phenyl]-2,5-diphenylcyclopenta-2,4-dien-1-one
PubChem CID123533466
Molecular FormulaC62H39F3O2
Molecular Weight872.99 g/mol
Exact Mass872.29
IUPAC Name3-(4-methylphenyl)-4-[4-[2-[4-[3-oxo-2,4-diphenyl-5-[4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]phenyl]ethynyl]phenyl]-2,5-diphenylcyclopenta-2,4-dien-1-one
SMILESCc1ccc(C2=C(c3ccccc3)C(=O)C(c3ccccc3)=C2c2ccc(C#Cc3ccc(C4=C(c5ccccc5)C(=O)C(c5ccccc5)=C4c4ccc(C(F)(F)F)cc4)cc3)cc2)cc1
InChIInChI=1S/C62H39F3O2/c1-40-22-30-47(31-23-40)52-53(57(44-16-8-3-9-17-44)60(66)56(52)43-14-6-2-7-15-43)48-32-26-41(27-33-48)24-25-42-28-34-49(35-29-42)54-55(50-36-38-51(39-37-50)62(63,64)65)59(46-20-12-5-13-21-46)61(67)58(54)45-18-10-4-11-19-45/h2-23,26-39H,1H3
InChIKeyTTWKHQSZHNTOLU-UHFFFAOYSA-N
XLogP14.62
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.99
LogP ≤ 514.62
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-methylphenyl)-4-[4-[2-[4-[3-oxo-2,4-diphenyl-5-[4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]phenyl]ethynyl]phenyl]-2,5-diphenylcyclopenta-2,4-dien-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-4-[4-[2-[4-[3-oxo-2,4-diphenyl-5-[4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]phenyl]ethynyl]phenyl]-2,5-diphenylcyclopenta-2,4-dien-1-one?
The IUPAC name of 3-(4-methylphenyl)-4-[4-[2-[4-[3-oxo-2,4-diphenyl-5-[4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]phenyl]ethynyl]phenyl]-2,5-diphenylcyclopenta-2,4-dien-1-one (CID 123533466) is 3-(4-methylphenyl)-4-[4-[2-[4-[3-oxo-2,4-diphenyl-5-[4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]phenyl]ethynyl]phenyl]-2,5-diphenylcyclopenta-2,4-dien-1-one.
What is the SMILES notation for 3-(4-methylphenyl)-4-[4-[2-[4-[3-oxo-2,4-diphenyl-5-[4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]phenyl]ethynyl]phenyl]-2,5-diphenylcyclopenta-2,4-dien-1-one?
The canonical SMILES for 3-(4-methylphenyl)-4-[4-[2-[4-[3-oxo-2,4-diphenyl-5-[4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]phenyl]ethynyl]phenyl]-2,5-diphenylcyclopenta-2,4-dien-1-one is Cc1ccc(C2=C(c3ccccc3)C(=O)C(c3ccccc3)=C2c2ccc(C#Cc3ccc(C4=C(c5ccccc5)C(=O)C(c5ccccc5)=C4c4ccc(C(F)(F)F)cc4)cc3)cc2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-4-[4-[2-[4-[3-oxo-2,4-diphenyl-5-[4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]phenyl]ethynyl]phenyl]-2,5-diphenylcyclopenta-2,4-dien-1-one?
The InChIKey is TTWKHQSZHNTOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H39F3O2/c1-40-22-30-47(31-23-40)52-53(57(44-16-8-3-9-17-44)60(66)56(52)43-14-6-2-7-15-43)48-32-26-41(27-33-48)24-25-42-28-34-49(35-29-42)54-55(50-36-38-51(39-37-50)62(63,64)65)59(46-20-12-5-13-21-46)61(67)58(54)45-18-10-4-11-19-45/h2-23,26-39H,1H3.
What are the key properties of 3-(4-methylphenyl)-4-[4-[2-[4-[3-oxo-2,4-diphenyl-5-[4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]phenyl]ethynyl]phenyl]-2,5-diphenylcyclopenta-2,4-dien-1-one?
3-(4-methylphenyl)-4-[4-[2-[4-[3-oxo-2,4-diphenyl-5-[4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]phenyl]ethynyl]phenyl]-2,5-diphenylcyclopenta-2,4-dien-1-one has a molecular weight of 872.99 g/mol, XLogP of 14.62, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-4-[4-[2-[4-[3-oxo-2,4-diphenyl-5-[4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]phenyl]ethynyl]phenyl]-2,5-diphenylcyclopenta-2,4-dien-1-one is sourced from PubChem (CID 123533466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).