1,2,4,5-tetrafluoro-3-[2-(4-methylphenyl)ethynyl]-6-[2-(2,4,6-trimethylphenyl)ethynyl]benzene

C26H18F4 — CID 21359675

IUPAC1,2,4,5-tetrafluoro-3-[2-(4-methylphenyl)ethynyl]-6-[2-(2,4,6-trimethylphenyl)ethynyl]benzene
SMILESCc1ccc(C#Cc2c(F)c(F)c(C#Cc3c(C)cc(C)cc3C)c(F)c2F)cc1
InChIInChI=1S/C26H18F4/c1-15-5-7-19(8-6-15)9-10-21-23(27)25(29)22(26(30)24(21)28)12-11-20-17(3)13-16(2)14-18(20)4/h5-8,13-14H,1-4H3
InChIKeyYHBWGDYUQOXQSM-UHFFFAOYSA-N
MW406.42 g/mol
LogP6.28
Rot. Bonds

About 1,2,4,5-tetrafluoro-3-[2-(4-methylphenyl)ethynyl]-6-[2-(2,4,6-trimethylphenyl)ethynyl]benzene

1,2,4,5-tetrafluoro-3-[2-(4-methylphenyl)ethynyl]-6-[2-(2,4,6-trimethylphenyl)ethynyl]benzene (PubChem CID 21359675) has the molecular formula C26H18F4 and a molecular weight of 406.42 g/mol. Its IUPAC name is 1,2,4,5-tetrafluoro-3-[2-(4-methylphenyl)ethynyl]-6-[2-(2,4,6-trimethylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1,2,4,5-tetrafluoro-3-[2-(4-methylphenyl)ethynyl]-6-[2-(2,4,6-trimethylphenyl)ethynyl]benzene
PubChem CID21359675
Molecular FormulaC26H18F4
Molecular Weight406.42 g/mol
Exact Mass406.13
IUPAC Name1,2,4,5-tetrafluoro-3-[2-(4-methylphenyl)ethynyl]-6-[2-(2,4,6-trimethylphenyl)ethynyl]benzene
SMILESCc1ccc(C#Cc2c(F)c(F)c(C#Cc3c(C)cc(C)cc3C)c(F)c2F)cc1
InChIInChI=1S/C26H18F4/c1-15-5-7-19(8-6-15)9-10-21-23(27)25(29)22(26(30)24(21)28)12-11-20-17(3)13-16(2)14-18(20)4/h5-8,13-14H,1-4H3
InChIKeyYHBWGDYUQOXQSM-UHFFFAOYSA-N
XLogP6.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.42
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,4,5-tetrafluoro-3-[2-(4-methylphenyl)ethynyl]-6-[2-(2,4,6-trimethylphenyl)ethynyl]benzene?
The IUPAC name of 1,2,4,5-tetrafluoro-3-[2-(4-methylphenyl)ethynyl]-6-[2-(2,4,6-trimethylphenyl)ethynyl]benzene (CID 21359675) is 1,2,4,5-tetrafluoro-3-[2-(4-methylphenyl)ethynyl]-6-[2-(2,4,6-trimethylphenyl)ethynyl]benzene.
What is the SMILES notation for 1,2,4,5-tetrafluoro-3-[2-(4-methylphenyl)ethynyl]-6-[2-(2,4,6-trimethylphenyl)ethynyl]benzene?
The canonical SMILES for 1,2,4,5-tetrafluoro-3-[2-(4-methylphenyl)ethynyl]-6-[2-(2,4,6-trimethylphenyl)ethynyl]benzene is Cc1ccc(C#Cc2c(F)c(F)c(C#Cc3c(C)cc(C)cc3C)c(F)c2F)cc1.
What is the InChIKey of 1,2,4,5-tetrafluoro-3-[2-(4-methylphenyl)ethynyl]-6-[2-(2,4,6-trimethylphenyl)ethynyl]benzene?
The InChIKey is YHBWGDYUQOXQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F4/c1-15-5-7-19(8-6-15)9-10-21-23(27)25(29)22(26(30)24(21)28)12-11-20-17(3)13-16(2)14-18(20)4/h5-8,13-14H,1-4H3.
What are the key properties of 1,2,4,5-tetrafluoro-3-[2-(4-methylphenyl)ethynyl]-6-[2-(2,4,6-trimethylphenyl)ethynyl]benzene?
1,2,4,5-tetrafluoro-3-[2-(4-methylphenyl)ethynyl]-6-[2-(2,4,6-trimethylphenyl)ethynyl]benzene has a molecular weight of 406.42 g/mol, XLogP of 6.28, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5-tetrafluoro-3-[2-(4-methylphenyl)ethynyl]-6-[2-(2,4,6-trimethylphenyl)ethynyl]benzene is sourced from PubChem (CID 21359675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).