1-[3-benzylidene-5-(4-methylphenyl)penta-1,4-diynyl]-4-methylbenzene

C26H20 — CID 101369756

IUPAC1-[3-benzylidene-5-(4-methylphenyl)penta-1,4-diynyl]-4-methylbenzene
SMILESCc1ccc(C#CC(C#Cc2ccc(C)cc2)=Cc2ccccc2)cc1
InChIInChI=1S/C26H20/c1-21-8-12-23(13-9-21)16-18-26(20-25-6-4-3-5-7-25)19-17-24-14-10-22(2)11-15-24/h3-15,20H,1-2H3
InChIKeyXZWJYJVTVSANJS-UHFFFAOYSA-N
MW332.45 g/mol
LogP5.79
Rot. Bonds1

About 1-[3-benzylidene-5-(4-methylphenyl)penta-1,4-diynyl]-4-methylbenzene

1-[3-benzylidene-5-(4-methylphenyl)penta-1,4-diynyl]-4-methylbenzene (PubChem CID 101369756) has the molecular formula C26H20 and a molecular weight of 332.45 g/mol. Its IUPAC name is 1-[3-benzylidene-5-(4-methylphenyl)penta-1,4-diynyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[3-benzylidene-5-(4-methylphenyl)penta-1,4-diynyl]-4-methylbenzene
PubChem CID101369756
Molecular FormulaC26H20
Molecular Weight332.45 g/mol
Exact Mass332.16
IUPAC Name1-[3-benzylidene-5-(4-methylphenyl)penta-1,4-diynyl]-4-methylbenzene
SMILESCc1ccc(C#CC(C#Cc2ccc(C)cc2)=Cc2ccccc2)cc1
InChIInChI=1S/C26H20/c1-21-8-12-23(13-9-21)16-18-26(20-25-6-4-3-5-7-25)19-17-24-14-10-22(2)11-15-24/h3-15,20H,1-2H3
InChIKeyXZWJYJVTVSANJS-UHFFFAOYSA-N
XLogP5.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.45
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-methyl-4-(2-phenylethynyl)benzene
CID 91544809
(E,4E)-6-(4-methylphenyl)-4-[(4-methylphenyl)methylidene]-3-phenylhex-2-en-5-ynal
CID 139192251
methyl 4-[4-phenyl-2-(2-phenylethynyl)but-1-en-3-ynyl]benzoate
CID 101084979
1-methyl-4-[2-[2-[2-[2-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene
CID 25058797
4-methyl-N-[4-[2-[4-[1-(4-methyl-N-(4-methylphenyl)anilino)-2-phenylethenyl]phenyl]ethynyl]phenyl]-N-(4-methylphenyl)aniline
CID 175318072
2-[2-(4-methylphenyl)ethynyl]phenol
CID 20579578
4-methylbenzonitrile;[(E)-prop-1-enyl]benzene;1,4-xylene
CID 143368979
1-[(Z)-1-bromo-2-phenylethenyl]-4-methylbenzene
CID 15417413
1-[(Z)-1-chloro-2-phenylethenyl]-4-methylbenzene
CID 15417412
1-[(3E)-3-ethynyl-6-methylhepta-3,5-dien-1-ynyl]-4-methylbenzene
CID 142816570
(E)-2-(4-methylphenyl)-3-phenylprop-2-en-1-ol
CID 71219212
1-methyl-4-(3-phenylpropa-1,2-dienyl)benzene
CID 10262404

Frequently Asked Questions

What is the IUPAC name of 1-[3-benzylidene-5-(4-methylphenyl)penta-1,4-diynyl]-4-methylbenzene?
The IUPAC name of 1-[3-benzylidene-5-(4-methylphenyl)penta-1,4-diynyl]-4-methylbenzene (CID 101369756) is 1-[3-benzylidene-5-(4-methylphenyl)penta-1,4-diynyl]-4-methylbenzene.
What is the SMILES notation for 1-[3-benzylidene-5-(4-methylphenyl)penta-1,4-diynyl]-4-methylbenzene?
The canonical SMILES for 1-[3-benzylidene-5-(4-methylphenyl)penta-1,4-diynyl]-4-methylbenzene is Cc1ccc(C#CC(C#Cc2ccc(C)cc2)=Cc2ccccc2)cc1.
What is the InChIKey of 1-[3-benzylidene-5-(4-methylphenyl)penta-1,4-diynyl]-4-methylbenzene?
The InChIKey is XZWJYJVTVSANJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20/c1-21-8-12-23(13-9-21)16-18-26(20-25-6-4-3-5-7-25)19-17-24-14-10-22(2)11-15-24/h3-15,20H,1-2H3.
What are the key properties of 1-[3-benzylidene-5-(4-methylphenyl)penta-1,4-diynyl]-4-methylbenzene?
1-[3-benzylidene-5-(4-methylphenyl)penta-1,4-diynyl]-4-methylbenzene has a molecular weight of 332.45 g/mol, XLogP of 5.79, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-benzylidene-5-(4-methylphenyl)penta-1,4-diynyl]-4-methylbenzene is sourced from PubChem (CID 101369756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).