1,3-difluoro-5-[2-(4-methylphenyl)ethynyl]-2-[2-(4-pentylphenyl)ethynyl]benzene

C28H24F2 — CID 54182701

IUPAC1,3-difluoro-5-[2-(4-methylphenyl)ethynyl]-2-[2-(4-pentylphenyl)ethynyl]benzene
SMILESCCCCCc1ccc(C#Cc2c(F)cc(C#Cc3ccc(C)cc3)cc2F)cc1
InChIInChI=1S/C28H24F2/c1-3-4-5-6-22-11-13-24(14-12-22)17-18-26-27(29)19-25(20-28(26)30)16-15-23-9-7-21(2)8-10-23/h7-14,19-20H,3-6H2,1-2H3
InChIKeyPCYFKZQRCPZESI-UHFFFAOYSA-N
MW398.50 g/mol
LogP6.81
Rot. Bonds4

About 1,3-difluoro-5-[2-(4-methylphenyl)ethynyl]-2-[2-(4-pentylphenyl)ethynyl]benzene

1,3-difluoro-5-[2-(4-methylphenyl)ethynyl]-2-[2-(4-pentylphenyl)ethynyl]benzene (PubChem CID 54182701) has the molecular formula C28H24F2 and a molecular weight of 398.50 g/mol. Its IUPAC name is 1,3-difluoro-5-[2-(4-methylphenyl)ethynyl]-2-[2-(4-pentylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1,3-difluoro-5-[2-(4-methylphenyl)ethynyl]-2-[2-(4-pentylphenyl)ethynyl]benzene
PubChem CID54182701
Molecular FormulaC28H24F2
Molecular Weight398.50 g/mol
Exact Mass398.18
IUPAC Name1,3-difluoro-5-[2-(4-methylphenyl)ethynyl]-2-[2-(4-pentylphenyl)ethynyl]benzene
SMILESCCCCCc1ccc(C#Cc2c(F)cc(C#Cc3ccc(C)cc3)cc2F)cc1
InChIInChI=1S/C28H24F2/c1-3-4-5-6-22-11-13-24(14-12-22)17-18-26-27(29)19-25(20-28(26)30)16-15-23-9-7-21(2)8-10-23/h7-14,19-20H,3-6H2,1-2H3
InChIKeyPCYFKZQRCPZESI-UHFFFAOYSA-N
XLogP6.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.50
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,3-difluoro-2-[2-(4-methylphenyl)ethynyl]-5-[2-(4-octylphenyl)ethynyl]benzene
CID 18960003
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
5-[2-(4-butylphenyl)ethynyl]-2-[2-(4-ethylphenyl)ethynyl]-1,3-difluorobenzene
CID 54272628
1-methyl-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 19899706
2-fluoro-1-[2-(4-heptylphenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]benzene
CID 54074028
3-[2,6-difluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]prop-2-ynenitrile
CID 163511133
2-[2-[4-(4-butylphenyl)phenyl]ethynyl]-5-ethyl-1,3-difluorobenzene
CID 90364051
2-fluoro-4-methyl-1-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112514
1,3-difluoro-2-[2-[4-[4-[(2S)-2-methylbutyl]phenyl]phenyl]ethynyl]-5-pentylbenzene
CID 102430609
1,2,3,4,5,6-hexakis[2-(4-nonylphenyl)ethynyl]benzene
CID 20581935
2-[2-[4-(3,4-difluorophenyl)phenyl]ethynyl]-1,3-difluoro-5-pentylbenzene
CID 67683140

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-[2-(4-methylphenyl)ethynyl]-2-[2-(4-pentylphenyl)ethynyl]benzene?
The IUPAC name of 1,3-difluoro-5-[2-(4-methylphenyl)ethynyl]-2-[2-(4-pentylphenyl)ethynyl]benzene (CID 54182701) is 1,3-difluoro-5-[2-(4-methylphenyl)ethynyl]-2-[2-(4-pentylphenyl)ethynyl]benzene.
What is the SMILES notation for 1,3-difluoro-5-[2-(4-methylphenyl)ethynyl]-2-[2-(4-pentylphenyl)ethynyl]benzene?
The canonical SMILES for 1,3-difluoro-5-[2-(4-methylphenyl)ethynyl]-2-[2-(4-pentylphenyl)ethynyl]benzene is CCCCCc1ccc(C#Cc2c(F)cc(C#Cc3ccc(C)cc3)cc2F)cc1.
What is the InChIKey of 1,3-difluoro-5-[2-(4-methylphenyl)ethynyl]-2-[2-(4-pentylphenyl)ethynyl]benzene?
The InChIKey is PCYFKZQRCPZESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2/c1-3-4-5-6-22-11-13-24(14-12-22)17-18-26-27(29)19-25(20-28(26)30)16-15-23-9-7-21(2)8-10-23/h7-14,19-20H,3-6H2,1-2H3.
What are the key properties of 1,3-difluoro-5-[2-(4-methylphenyl)ethynyl]-2-[2-(4-pentylphenyl)ethynyl]benzene?
1,3-difluoro-5-[2-(4-methylphenyl)ethynyl]-2-[2-(4-pentylphenyl)ethynyl]benzene has a molecular weight of 398.50 g/mol, XLogP of 6.81, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-[2-(4-methylphenyl)ethynyl]-2-[2-(4-pentylphenyl)ethynyl]benzene is sourced from PubChem (CID 54182701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).