1,3-difluoro-2,5-bis[2-(4-octylphenyl)ethynyl]benzene

C38H44F2 — CID 18959970

IUPAC1,3-difluoro-2,5-bis[2-(4-octylphenyl)ethynyl]benzene
SMILESCCCCCCCCc1ccc(C#Cc2cc(F)c(C#Cc3ccc(CCCCCCCC)cc3)c(F)c2)cc1
InChIInChI=1S/C38H44F2/c1-3-5-7-9-11-13-15-31-17-21-33(22-18-31)25-26-35-29-37(39)36(38(40)30-35)28-27-34-23-19-32(20-24-34)16-14-12-10-8-6-4-2/h17-24,29-30H,3-16H2,1-2H3
InChIKeyUTEMXEUISNOIKY-UHFFFAOYSA-N
MW538.77 g/mol
LogP10.57
Rot. Bonds14

About 1,3-difluoro-2,5-bis[2-(4-octylphenyl)ethynyl]benzene

1,3-difluoro-2,5-bis[2-(4-octylphenyl)ethynyl]benzene (PubChem CID 18959970) has the molecular formula C38H44F2 and a molecular weight of 538.77 g/mol. Its IUPAC name is 1,3-difluoro-2,5-bis[2-(4-octylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1,3-difluoro-2,5-bis[2-(4-octylphenyl)ethynyl]benzene
PubChem CID18959970
Molecular FormulaC38H44F2
Molecular Weight538.77 g/mol
Exact Mass538.34
IUPAC Name1,3-difluoro-2,5-bis[2-(4-octylphenyl)ethynyl]benzene
SMILESCCCCCCCCc1ccc(C#Cc2cc(F)c(C#Cc3ccc(CCCCCCCC)cc3)c(F)c2)cc1
InChIInChI=1S/C38H44F2/c1-3-5-7-9-11-13-15-31-17-21-33(22-18-31)25-26-35-29-37(39)36(38(40)30-35)28-27-34-23-19-32(20-24-34)16-14-12-10-8-6-4-2/h17-24,29-30H,3-16H2,1-2H3
InChIKeyUTEMXEUISNOIKY-UHFFFAOYSA-N
XLogP10.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.77
LogP ≤ 510.57
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-hexylphenyl)ethynyl]-5-[2-(4-octylphenyl)ethynyl]benzene
CID 18959989
1,3-difluoro-2-[2-(4-methylphenyl)ethynyl]-5-[2-(4-octylphenyl)ethynyl]benzene
CID 18960003
1,3-difluoro-5-[2-(4-methylphenyl)ethynyl]-2-[2-(4-pentylphenyl)ethynyl]benzene
CID 54182701
5-[2-(4-butylphenyl)ethynyl]-2-[2-(4-ethylphenyl)ethynyl]-1,3-difluorobenzene
CID 54272628
3-[2,6-difluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]prop-2-ynenitrile
CID 163511133
1,2,3,4,5,6-hexakis[2-(4-nonylphenyl)ethynyl]benzene
CID 20581935
2-fluoro-1-hexyl-4-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112264
2-fluoro-1,4-bis[2-(4-heptylphenyl)ethynyl]benzene
CID 18959969
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
1,4-difluoro-2-[2-(4-heptylphenyl)ethynyl]-5-[2-(4-nonylphenyl)ethynyl]benzene
CID 18960043
2-[2-[4-(4-butylphenyl)phenyl]ethynyl]-5-ethyl-1,3-difluorobenzene
CID 90364051
2-butoxy-5-[2-[2,6-difluoro-4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]-1,3-difluorobenzene
CID 139757238

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2,5-bis[2-(4-octylphenyl)ethynyl]benzene?
The IUPAC name of 1,3-difluoro-2,5-bis[2-(4-octylphenyl)ethynyl]benzene (CID 18959970) is 1,3-difluoro-2,5-bis[2-(4-octylphenyl)ethynyl]benzene.
What is the SMILES notation for 1,3-difluoro-2,5-bis[2-(4-octylphenyl)ethynyl]benzene?
The canonical SMILES for 1,3-difluoro-2,5-bis[2-(4-octylphenyl)ethynyl]benzene is CCCCCCCCc1ccc(C#Cc2cc(F)c(C#Cc3ccc(CCCCCCCC)cc3)c(F)c2)cc1.
What is the InChIKey of 1,3-difluoro-2,5-bis[2-(4-octylphenyl)ethynyl]benzene?
The InChIKey is UTEMXEUISNOIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44F2/c1-3-5-7-9-11-13-15-31-17-21-33(22-18-31)25-26-35-29-37(39)36(38(40)30-35)28-27-34-23-19-32(20-24-34)16-14-12-10-8-6-4-2/h17-24,29-30H,3-16H2,1-2H3.
What are the key properties of 1,3-difluoro-2,5-bis[2-(4-octylphenyl)ethynyl]benzene?
1,3-difluoro-2,5-bis[2-(4-octylphenyl)ethynyl]benzene has a molecular weight of 538.77 g/mol, XLogP of 10.57, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-2,5-bis[2-(4-octylphenyl)ethynyl]benzene is sourced from PubChem (CID 18959970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).