1,3-difluoro-2-methyl-5-[2-[4-[2-(3,4,5-trimethylphenyl)ethynyl]phenyl]ethynyl]benzene

C26H20F2 — CID 21360221

IUPAC1,3-difluoro-2-methyl-5-[2-[4-[2-(3,4,5-trimethylphenyl)ethynyl]phenyl]ethynyl]benzene
SMILESCc1cc(C#Cc2ccc(C#Cc3cc(F)c(C)c(F)c3)cc2)cc(C)c1C
InChIInChI=1S/C26H20F2/c1-17-13-23(14-18(2)19(17)3)11-9-21-5-7-22(8-6-21)10-12-24-15-25(27)20(4)26(28)16-24/h5-8,13-16H,1-4H3
InChIKeyQJCKJRVSPJUVNU-UHFFFAOYSA-N
MW370.44 g/mol
LogP6.00
Rot. Bonds

About 1,3-difluoro-2-methyl-5-[2-[4-[2-(3,4,5-trimethylphenyl)ethynyl]phenyl]ethynyl]benzene

1,3-difluoro-2-methyl-5-[2-[4-[2-(3,4,5-trimethylphenyl)ethynyl]phenyl]ethynyl]benzene (PubChem CID 21360221) has the molecular formula C26H20F2 and a molecular weight of 370.44 g/mol. Its IUPAC name is 1,3-difluoro-2-methyl-5-[2-[4-[2-(3,4,5-trimethylphenyl)ethynyl]phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1,3-difluoro-2-methyl-5-[2-[4-[2-(3,4,5-trimethylphenyl)ethynyl]phenyl]ethynyl]benzene
PubChem CID21360221
Molecular FormulaC26H20F2
Molecular Weight370.44 g/mol
Exact Mass370.15
IUPAC Name1,3-difluoro-2-methyl-5-[2-[4-[2-(3,4,5-trimethylphenyl)ethynyl]phenyl]ethynyl]benzene
SMILESCc1cc(C#Cc2ccc(C#Cc3cc(F)c(C)c(F)c3)cc2)cc(C)c1C
InChIInChI=1S/C26H20F2/c1-17-13-23(14-18(2)19(17)3)11-9-21-5-7-22(8-6-21)10-12-24-15-25(27)20(4)26(28)16-24/h5-8,13-16H,1-4H3
InChIKeyQJCKJRVSPJUVNU-UHFFFAOYSA-N
XLogP6.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.44
LogP ≤ 56.00
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

CID 21360099
CID 21360099
1-[2-(3,5-difluoro-4-methylphenyl)ethynyl]-2,5-dimethyl-4-[2-(4-methylphenyl)ethynyl]benzene
CID 21359640
2-[2-[3,5-difluoro-4-[2-(3,4,5-trimethylphenyl)ethynyl]phenyl]ethynyl]-1,3-difluoro-5-methylbenzene
CID 21359869
5-ethynyl-1,3-difluoro-2-[2-(3,4,5-trimethylphenyl)ethynyl]benzene
CID 54027024
5-[2-(2-fluoro-4-methylphenyl)ethynyl]-1,2,3-trimethylbenzene
CID 20683361
1,3-difluoro-2-methyl-5-[2-[4-[2-[4-methyl-3-(trifluoromethoxy)phenyl]ethynyl]phenyl]ethynyl]benzene;1-methyl-4-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-2-(trifluoromethoxy)benzene
CID 91260883
1,2,3-trimethyl-5-[2-[4-(2-methylcyclopropyl)phenyl]ethynyl]benzene
CID 21359657
CID 21359958
CID 21359958
5-[2-[4-[2-[2-fluoro-4-[(4-methylcyclohexyl)methyl]phenyl]ethynyl]phenyl]ethynyl]-1,2,3-trimethylbenzene
CID 21360213
5-[2-(2-fluoro-4-methylphenyl)ethynyl]-1,3-dimethyl-2-[2-(4-methylphenyl)ethynyl]benzene
CID 21360172
2-[4-[2-(3,5-difluoro-4-methylphenyl)ethynyl]phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867340
2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]-1-(2-phenylethynyl)benzene
CID 59927833

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2-methyl-5-[2-[4-[2-(3,4,5-trimethylphenyl)ethynyl]phenyl]ethynyl]benzene?
The IUPAC name of 1,3-difluoro-2-methyl-5-[2-[4-[2-(3,4,5-trimethylphenyl)ethynyl]phenyl]ethynyl]benzene (CID 21360221) is 1,3-difluoro-2-methyl-5-[2-[4-[2-(3,4,5-trimethylphenyl)ethynyl]phenyl]ethynyl]benzene.
What is the SMILES notation for 1,3-difluoro-2-methyl-5-[2-[4-[2-(3,4,5-trimethylphenyl)ethynyl]phenyl]ethynyl]benzene?
The canonical SMILES for 1,3-difluoro-2-methyl-5-[2-[4-[2-(3,4,5-trimethylphenyl)ethynyl]phenyl]ethynyl]benzene is Cc1cc(C#Cc2ccc(C#Cc3cc(F)c(C)c(F)c3)cc2)cc(C)c1C.
What is the InChIKey of 1,3-difluoro-2-methyl-5-[2-[4-[2-(3,4,5-trimethylphenyl)ethynyl]phenyl]ethynyl]benzene?
The InChIKey is QJCKJRVSPJUVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2/c1-17-13-23(14-18(2)19(17)3)11-9-21-5-7-22(8-6-21)10-12-24-15-25(27)20(4)26(28)16-24/h5-8,13-16H,1-4H3.
What are the key properties of 1,3-difluoro-2-methyl-5-[2-[4-[2-(3,4,5-trimethylphenyl)ethynyl]phenyl]ethynyl]benzene?
1,3-difluoro-2-methyl-5-[2-[4-[2-(3,4,5-trimethylphenyl)ethynyl]phenyl]ethynyl]benzene has a molecular weight of 370.44 g/mol, XLogP of 6.00, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-2-methyl-5-[2-[4-[2-(3,4,5-trimethylphenyl)ethynyl]phenyl]ethynyl]benzene is sourced from PubChem (CID 21360221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).