2-[2-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-1,3,5-trimethylbenzene;1,3,5-trimethyl-2-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene

C52H43F — CID 91012737

IUPAC2-[2-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-1,3,5-trimethylbenzene;1,3,5-trimethyl-2-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene
SMILESCc1cc(C)c(C#Cc2ccc(C#Cc3ccc(C)cc3F)cc2)c(C)c1.Cc1ccc(C#Cc2ccc(C#Cc3c(C)cc(C)cc3C)cc2)cc1
InChIInChI=1S/C26H21F.C26H22/c1-18-5-12-24(26(27)17-18)13-10-22-6-8-23(9-7-22)11-14-25-20(3)15-19(2)16-21(25)4;1-19-5-7-23(8-6-19)9-10-24-11-13-25(14-12-24)15-16-26-21(3)17-20(2)18-22(26)4/h5-9,12,15-17H,1-4H3;5-8,11-14,17-18H,1-4H3
InChIKeyASAAYWFBQTWSNJ-UHFFFAOYSA-N
MW686.91 g/mol
LogP11.58
Rot. Bonds

About 2-[2-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-1,3,5-trimethylbenzene;1,3,5-trimethyl-2-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene

2-[2-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-1,3,5-trimethylbenzene;1,3,5-trimethyl-2-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene (PubChem CID 91012737) has the molecular formula C52H43F and a molecular weight of 686.91 g/mol. Its IUPAC name is 2-[2-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-1,3,5-trimethylbenzene;1,3,5-trimethyl-2-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene.

Molecular Properties

Compound Name2-[2-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-1,3,5-trimethylbenzene;1,3,5-trimethyl-2-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene
PubChem CID91012737
Molecular FormulaC52H43F
Molecular Weight686.91 g/mol
Exact Mass686.33
IUPAC Name2-[2-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-1,3,5-trimethylbenzene;1,3,5-trimethyl-2-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene
SMILESCc1cc(C)c(C#Cc2ccc(C#Cc3ccc(C)cc3F)cc2)c(C)c1.Cc1ccc(C#Cc2ccc(C#Cc3c(C)cc(C)cc3C)cc2)cc1
InChIInChI=1S/C26H21F.C26H22/c1-18-5-12-24(26(27)17-18)13-10-22-6-8-23(9-7-22)11-14-25-20(3)15-19(2)16-21(25)4;1-19-5-7-23(8-6-19)9-10-24-11-13-25(14-12-24)15-16-26-21(3)17-20(2)18-22(26)4/h5-9,12,15-17H,1-4H3;5-8,11-14,17-18H,1-4H3
InChIKeyASAAYWFBQTWSNJ-UHFFFAOYSA-N
XLogP11.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.91
LogP ≤ 511.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-[2-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-1,3,5-trimethylbenzene;1,3,5-trimethyl-2-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene with MolForge

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Related Compounds

5-[2-(2-fluoro-4-methylphenyl)ethynyl]-1,3-dimethyl-2-[2-(4-methylphenyl)ethynyl]benzene
CID 21360172
1-[2-[4-[2-(2,4-dimethylphenyl)ethynyl]phenyl]ethynyl]-2-fluoro-4-methylbenzene
CID 21359661
1-[2-(2-fluoro-4-methylphenyl)ethynyl]-2,5-dimethyl-4-[2-(4-methylphenyl)ethynyl]benzene
CID 21359625
1,2,4,5-tetrafluoro-3-[2-(4-methylphenyl)ethynyl]-6-[2-(2,4,6-trimethylphenyl)ethynyl]benzene
CID 21359675
1-[2-(4-bromophenyl)ethynyl]-2-fluoro-4-methylbenzene
CID 22922848
5-[2-(4-methylphenyl)ethynyl]-2-[2-(2,4,6-trimethylphenyl)ethynyl]benzenethiol
CID 175617249
5-[2-(2-fluoro-4-methylphenyl)ethynyl]-1,2,3-trimethylbenzene
CID 20683361
1,3-difluoro-5-methyl-2-[2-[3-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene;2-fluoro-1-methyl-4-[2-[3-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 91320701
1-[2-[4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-2-fluoro-4-methylbenzene
CID 22112182
1-[2-(2-fluoro-4-methylphenyl)ethynyl]-5-methoxy-2-methyl-4-[2-(4-methylphenyl)ethynyl]benzene
CID 21359627
1-ethynyl-4-[2-(2-fluoro-4-methylphenyl)ethynyl]-2-methylbenzene
CID 54001009
2-fluoro-1-[2-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]-3-methylphenyl]ethynyl]-4-methylbenzene;1-[2-(2-fluoro-4-methylphenyl)ethynyl]-4-[2-(3-fluoro-4-methylphenyl)ethynyl]-2-methylbenzene
CID 91546955

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-1,3,5-trimethylbenzene;1,3,5-trimethyl-2-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene?
The IUPAC name of 2-[2-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-1,3,5-trimethylbenzene;1,3,5-trimethyl-2-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene (CID 91012737) is 2-[2-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-1,3,5-trimethylbenzene;1,3,5-trimethyl-2-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene.
What is the SMILES notation for 2-[2-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-1,3,5-trimethylbenzene;1,3,5-trimethyl-2-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene?
The canonical SMILES for 2-[2-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-1,3,5-trimethylbenzene;1,3,5-trimethyl-2-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene is Cc1cc(C)c(C#Cc2ccc(C#Cc3ccc(C)cc3F)cc2)c(C)c1.Cc1ccc(C#Cc2ccc(C#Cc3c(C)cc(C)cc3C)cc2)cc1.
What is the InChIKey of 2-[2-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-1,3,5-trimethylbenzene;1,3,5-trimethyl-2-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene?
The InChIKey is ASAAYWFBQTWSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F.C26H22/c1-18-5-12-24(26(27)17-18)13-10-22-6-8-23(9-7-22)11-14-25-20(3)15-19(2)16-21(25)4;1-19-5-7-23(8-6-19)9-10-24-11-13-25(14-12-24)15-16-26-21(3)17-20(2)18-22(26)4/h5-9,12,15-17H,1-4H3;5-8,11-14,17-18H,1-4H3.
What are the key properties of 2-[2-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-1,3,5-trimethylbenzene;1,3,5-trimethyl-2-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene?
2-[2-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-1,3,5-trimethylbenzene;1,3,5-trimethyl-2-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene has a molecular weight of 686.91 g/mol, XLogP of 11.58, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-1,3,5-trimethylbenzene;1,3,5-trimethyl-2-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene is sourced from PubChem (CID 91012737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).