1-[4-[2-[2-ethyl-6-fluoro-4-[4-(4-methylphenyl)phenyl]phenyl]ethynyl]phenyl]-2,5-difluoro-4-methylbenzene

C36H27F3 — CID 134376168

IUPAC1-[4-[2-[2-ethyl-6-fluoro-4-[4-(4-methylphenyl)phenyl]phenyl]ethynyl]phenyl]-2,5-difluoro-4-methylbenzene
SMILESCCc1cc(-c2ccc(-c3ccc(C)cc3)cc2)cc(F)c1C#Cc1ccc(-c2cc(F)c(C)cc2F)cc1
InChIInChI=1S/C36H27F3/c1-4-26-20-31(29-16-14-28(15-17-29)27-10-5-23(2)6-11-27)21-36(39)32(26)18-9-25-7-12-30(13-8-25)33-22-34(37)24(3)19-35(33)38/h5-8,10-17,19-22H,4H2,1-3H3
InChIKeyLSZDJGAIWDLBIU-UHFFFAOYSA-N
MW516.61 g/mol
LogP9.68
Rot. Bonds4

About 1-[4-[2-[2-ethyl-6-fluoro-4-[4-(4-methylphenyl)phenyl]phenyl]ethynyl]phenyl]-2,5-difluoro-4-methylbenzene

1-[4-[2-[2-ethyl-6-fluoro-4-[4-(4-methylphenyl)phenyl]phenyl]ethynyl]phenyl]-2,5-difluoro-4-methylbenzene (PubChem CID 134376168) has the molecular formula C36H27F3 and a molecular weight of 516.61 g/mol. Its IUPAC name is 1-[4-[2-[2-ethyl-6-fluoro-4-[4-(4-methylphenyl)phenyl]phenyl]ethynyl]phenyl]-2,5-difluoro-4-methylbenzene.

Molecular Properties

Compound Name1-[4-[2-[2-ethyl-6-fluoro-4-[4-(4-methylphenyl)phenyl]phenyl]ethynyl]phenyl]-2,5-difluoro-4-methylbenzene
PubChem CID134376168
Molecular FormulaC36H27F3
Molecular Weight516.61 g/mol
Exact Mass516.21
IUPAC Name1-[4-[2-[2-ethyl-6-fluoro-4-[4-(4-methylphenyl)phenyl]phenyl]ethynyl]phenyl]-2,5-difluoro-4-methylbenzene
SMILESCCc1cc(-c2ccc(-c3ccc(C)cc3)cc2)cc(F)c1C#Cc1ccc(-c2cc(F)c(C)cc2F)cc1
InChIInChI=1S/C36H27F3/c1-4-26-20-31(29-16-14-28(15-17-29)27-10-5-23(2)6-11-27)21-36(39)32(26)18-9-25-7-12-30(13-8-25)33-22-34(37)24(3)19-35(33)38/h5-8,10-17,19-22H,4H2,1-3H3
InChIKeyLSZDJGAIWDLBIU-UHFFFAOYSA-N
XLogP9.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.61
LogP ≤ 59.68
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 1-[4-[2-[2-ethyl-6-fluoro-4-[4-(4-methylphenyl)phenyl]phenyl]ethynyl]phenyl]-2,5-difluoro-4-methylbenzene?
The IUPAC name of 1-[4-[2-[2-ethyl-6-fluoro-4-[4-(4-methylphenyl)phenyl]phenyl]ethynyl]phenyl]-2,5-difluoro-4-methylbenzene (CID 134376168) is 1-[4-[2-[2-ethyl-6-fluoro-4-[4-(4-methylphenyl)phenyl]phenyl]ethynyl]phenyl]-2,5-difluoro-4-methylbenzene.
What is the SMILES notation for 1-[4-[2-[2-ethyl-6-fluoro-4-[4-(4-methylphenyl)phenyl]phenyl]ethynyl]phenyl]-2,5-difluoro-4-methylbenzene?
The canonical SMILES for 1-[4-[2-[2-ethyl-6-fluoro-4-[4-(4-methylphenyl)phenyl]phenyl]ethynyl]phenyl]-2,5-difluoro-4-methylbenzene is CCc1cc(-c2ccc(-c3ccc(C)cc3)cc2)cc(F)c1C#Cc1ccc(-c2cc(F)c(C)cc2F)cc1.
What is the InChIKey of 1-[4-[2-[2-ethyl-6-fluoro-4-[4-(4-methylphenyl)phenyl]phenyl]ethynyl]phenyl]-2,5-difluoro-4-methylbenzene?
The InChIKey is LSZDJGAIWDLBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27F3/c1-4-26-20-31(29-16-14-28(15-17-29)27-10-5-23(2)6-11-27)21-36(39)32(26)18-9-25-7-12-30(13-8-25)33-22-34(37)24(3)19-35(33)38/h5-8,10-17,19-22H,4H2,1-3H3.
What are the key properties of 1-[4-[2-[2-ethyl-6-fluoro-4-[4-(4-methylphenyl)phenyl]phenyl]ethynyl]phenyl]-2,5-difluoro-4-methylbenzene?
1-[4-[2-[2-ethyl-6-fluoro-4-[4-(4-methylphenyl)phenyl]phenyl]ethynyl]phenyl]-2,5-difluoro-4-methylbenzene has a molecular weight of 516.61 g/mol, XLogP of 9.68, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[2-ethyl-6-fluoro-4-[4-(4-methylphenyl)phenyl]phenyl]ethynyl]phenyl]-2,5-difluoro-4-methylbenzene is sourced from PubChem (CID 134376168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).