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

C26H18F4 — CID 21359869

IUPAC2-[2-[3,5-difluoro-4-[2-(3,4,5-trimethylphenyl)ethynyl]phenyl]ethynyl]-1,3-difluoro-5-methylbenzene
SMILESCc1cc(F)c(C#Cc2cc(F)c(C#Cc3cc(C)c(C)c(C)c3)c(F)c2)c(F)c1
InChIInChI=1S/C26H18F4/c1-15-9-23(27)21(24(28)10-15)8-6-20-13-25(29)22(26(30)14-20)7-5-19-11-16(2)18(4)17(3)12-19/h9-14H,1-4H3
InChIKeyNAMQJTBTHUYZMS-UHFFFAOYSA-N
MW406.42 g/mol
LogP6.28
Rot. Bonds

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

2-[2-[3,5-difluoro-4-[2-(3,4,5-trimethylphenyl)ethynyl]phenyl]ethynyl]-1,3-difluoro-5-methylbenzene (PubChem CID 21359869) has the molecular formula C26H18F4 and a molecular weight of 406.42 g/mol. Its IUPAC name is 2-[2-[3,5-difluoro-4-[2-(3,4,5-trimethylphenyl)ethynyl]phenyl]ethynyl]-1,3-difluoro-5-methylbenzene.

Molecular Properties

Compound Name2-[2-[3,5-difluoro-4-[2-(3,4,5-trimethylphenyl)ethynyl]phenyl]ethynyl]-1,3-difluoro-5-methylbenzene
PubChem CID21359869
Molecular FormulaC26H18F4
Molecular Weight406.42 g/mol
Exact Mass406.13
IUPAC Name2-[2-[3,5-difluoro-4-[2-(3,4,5-trimethylphenyl)ethynyl]phenyl]ethynyl]-1,3-difluoro-5-methylbenzene
SMILESCc1cc(F)c(C#Cc2cc(F)c(C#Cc3cc(C)c(C)c(C)c3)c(F)c2)c(F)c1
InChIInChI=1S/C26H18F4/c1-15-9-23(27)21(24(28)10-15)8-6-20-13-25(29)22(26(30)14-20)7-5-19-11-16(2)18(4)17(3)12-19/h9-14H,1-4H3
InChIKeyNAMQJTBTHUYZMS-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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3,5-difluoro-4-[2-(3,4,5-trimethylphenyl)ethynyl]phenyl]ethynyl]-1,3-difluoro-5-methylbenzene?
The IUPAC name of 2-[2-[3,5-difluoro-4-[2-(3,4,5-trimethylphenyl)ethynyl]phenyl]ethynyl]-1,3-difluoro-5-methylbenzene (CID 21359869) is 2-[2-[3,5-difluoro-4-[2-(3,4,5-trimethylphenyl)ethynyl]phenyl]ethynyl]-1,3-difluoro-5-methylbenzene.
What is the SMILES notation for 2-[2-[3,5-difluoro-4-[2-(3,4,5-trimethylphenyl)ethynyl]phenyl]ethynyl]-1,3-difluoro-5-methylbenzene?
The canonical SMILES for 2-[2-[3,5-difluoro-4-[2-(3,4,5-trimethylphenyl)ethynyl]phenyl]ethynyl]-1,3-difluoro-5-methylbenzene is Cc1cc(F)c(C#Cc2cc(F)c(C#Cc3cc(C)c(C)c(C)c3)c(F)c2)c(F)c1.
What is the InChIKey of 2-[2-[3,5-difluoro-4-[2-(3,4,5-trimethylphenyl)ethynyl]phenyl]ethynyl]-1,3-difluoro-5-methylbenzene?
The InChIKey is NAMQJTBTHUYZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F4/c1-15-9-23(27)21(24(28)10-15)8-6-20-13-25(29)22(26(30)14-20)7-5-19-11-16(2)18(4)17(3)12-19/h9-14H,1-4H3.
What are the key properties of 2-[2-[3,5-difluoro-4-[2-(3,4,5-trimethylphenyl)ethynyl]phenyl]ethynyl]-1,3-difluoro-5-methylbenzene?
2-[2-[3,5-difluoro-4-[2-(3,4,5-trimethylphenyl)ethynyl]phenyl]ethynyl]-1,3-difluoro-5-methylbenzene 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 2-[2-[3,5-difluoro-4-[2-(3,4,5-trimethylphenyl)ethynyl]phenyl]ethynyl]-1,3-difluoro-5-methylbenzene is sourced from PubChem (CID 21359869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).