5-[2-[4-(2-butylphenyl)phenyl]ethynyl]-2-ethynyl-1,3-difluorobenzene

C26H20F2 — CID 175895804

IUPAC5-[2-[4-(2-butylphenyl)phenyl]ethynyl]-2-ethynyl-1,3-difluorobenzene
SMILESC#Cc1c(F)cc(C#Cc2ccc(-c3ccccc3CCCC)cc2)cc1F
InChIInChI=1S/C26H20F2/c1-3-5-8-21-9-6-7-10-24(21)22-15-13-19(14-16-22)11-12-20-17-25(27)23(4-2)26(28)18-20/h2,6-7,9-10,13-18H,3,5,8H2,1H3
InChIKeyDXENIPBPJZNEJF-UHFFFAOYSA-N
MW370.44 g/mol
LogP6.36
Rot. Bonds4

About 5-[2-[4-(2-butylphenyl)phenyl]ethynyl]-2-ethynyl-1,3-difluorobenzene

5-[2-[4-(2-butylphenyl)phenyl]ethynyl]-2-ethynyl-1,3-difluorobenzene (PubChem CID 175895804) has the molecular formula C26H20F2 and a molecular weight of 370.44 g/mol. Its IUPAC name is 5-[2-[4-(2-butylphenyl)phenyl]ethynyl]-2-ethynyl-1,3-difluorobenzene.

Molecular Properties

Compound Name5-[2-[4-(2-butylphenyl)phenyl]ethynyl]-2-ethynyl-1,3-difluorobenzene
PubChem CID175895804
Molecular FormulaC26H20F2
Molecular Weight370.44 g/mol
Exact Mass370.15
IUPAC Name5-[2-[4-(2-butylphenyl)phenyl]ethynyl]-2-ethynyl-1,3-difluorobenzene
SMILESC#Cc1c(F)cc(C#Cc2ccc(-c3ccccc3CCCC)cc2)cc1F
InChIInChI=1S/C26H20F2/c1-3-5-8-21-9-6-7-10-24(21)22-15-13-19(14-16-22)11-12-20-17-25(27)23(4-2)26(28)18-20/h2,6-7,9-10,13-18H,3,5,8H2,1H3
InChIKeyDXENIPBPJZNEJF-UHFFFAOYSA-N
XLogP6.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.44
LogP ≤ 56.36
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

1-butyl-4-[2-[4-[2-(4-butyl-3-fluorophenyl)ethynyl]phenyl]ethynyl]-2-fluorobenzene
CID 22112211
1-butyl-2-(4-methylphenyl)benzene
CID 58626581
1-(4-ethylnonyl)-2-(4-ethynylphenyl)benzene
CID 141470868
4-(2-pentylphenyl)benzonitrile
CID 69050973
5-[2-(4-butylphenyl)ethynyl]-2-[2-(4-ethylphenyl)ethynyl]-1,3-difluorobenzene
CID 54272628
1-butyl-2-phenylbenzene;chlorosilane
CID 157433440
2-(2-butylphenyl)naphthalene
CID 58626566
1,3-difluoro-2-[2-(4-hexylphenyl)ethynyl]-5-[2-(4-octylphenyl)ethynyl]benzene
CID 18959989
1,3-difluoro-2,5-bis[2-(4-octylphenyl)ethynyl]benzene
CID 18959970
1-hexyl-3-phenyl-2-(2-phenylethynyl)benzene
CID 101034679
1,3-difluoro-5-[2-(4-methylphenyl)ethynyl]-2-[2-(4-pentylphenyl)ethynyl]benzene
CID 54182701
2-[2-[4-(4-butylphenyl)phenyl]ethynyl]-5-ethyl-1,3-difluorobenzene
CID 90364051

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(2-butylphenyl)phenyl]ethynyl]-2-ethynyl-1,3-difluorobenzene?
The IUPAC name of 5-[2-[4-(2-butylphenyl)phenyl]ethynyl]-2-ethynyl-1,3-difluorobenzene (CID 175895804) is 5-[2-[4-(2-butylphenyl)phenyl]ethynyl]-2-ethynyl-1,3-difluorobenzene.
What is the SMILES notation for 5-[2-[4-(2-butylphenyl)phenyl]ethynyl]-2-ethynyl-1,3-difluorobenzene?
The canonical SMILES for 5-[2-[4-(2-butylphenyl)phenyl]ethynyl]-2-ethynyl-1,3-difluorobenzene is C#Cc1c(F)cc(C#Cc2ccc(-c3ccccc3CCCC)cc2)cc1F.
What is the InChIKey of 5-[2-[4-(2-butylphenyl)phenyl]ethynyl]-2-ethynyl-1,3-difluorobenzene?
The InChIKey is DXENIPBPJZNEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2/c1-3-5-8-21-9-6-7-10-24(21)22-15-13-19(14-16-22)11-12-20-17-25(27)23(4-2)26(28)18-20/h2,6-7,9-10,13-18H,3,5,8H2,1H3.
What are the key properties of 5-[2-[4-(2-butylphenyl)phenyl]ethynyl]-2-ethynyl-1,3-difluorobenzene?
5-[2-[4-(2-butylphenyl)phenyl]ethynyl]-2-ethynyl-1,3-difluorobenzene has a molecular weight of 370.44 g/mol, XLogP of 6.36, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(2-butylphenyl)phenyl]ethynyl]-2-ethynyl-1,3-difluorobenzene is sourced from PubChem (CID 175895804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).