2-fluoro-1,4-bis[2-(4-heptylphenyl)ethynyl]benzene

C36H41F — CID 18959969

IUPAC2-fluoro-1,4-bis[2-(4-heptylphenyl)ethynyl]benzene
SMILESCCCCCCCc1ccc(C#Cc2ccc(C#Cc3ccc(CCCCCCC)cc3)c(F)c2)cc1
InChIInChI=1S/C36H41F/c1-3-5-7-9-11-13-30-15-19-32(20-16-30)23-24-34-26-28-35(36(37)29-34)27-25-33-21-17-31(18-22-33)14-12-10-8-6-4-2/h15-22,26,28-29H,3-14H2,1-2H3
InChIKeyQYOQQKSAINKHBJ-UHFFFAOYSA-N
MW492.72 g/mol
LogP9.65
Rot. Bonds12

About 2-fluoro-1,4-bis[2-(4-heptylphenyl)ethynyl]benzene

2-fluoro-1,4-bis[2-(4-heptylphenyl)ethynyl]benzene (PubChem CID 18959969) has the molecular formula C36H41F and a molecular weight of 492.72 g/mol. Its IUPAC name is 2-fluoro-1,4-bis[2-(4-heptylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name2-fluoro-1,4-bis[2-(4-heptylphenyl)ethynyl]benzene
PubChem CID18959969
Molecular FormulaC36H41F
Molecular Weight492.72 g/mol
Exact Mass492.32
IUPAC Name2-fluoro-1,4-bis[2-(4-heptylphenyl)ethynyl]benzene
SMILESCCCCCCCc1ccc(C#Cc2ccc(C#Cc3ccc(CCCCCCC)cc3)c(F)c2)cc1
InChIInChI=1S/C36H41F/c1-3-5-7-9-11-13-30-15-19-32(20-16-30)23-24-34-26-28-35(36(37)29-34)27-25-33-21-17-31(18-22-33)14-12-10-8-6-4-2/h15-22,26,28-29H,3-14H2,1-2H3
InChIKeyQYOQQKSAINKHBJ-UHFFFAOYSA-N
XLogP9.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.72
LogP ≤ 59.65
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

2-fluoro-1-[2-(4-heptylphenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]benzene
CID 54074028
1-ethyl-2-fluoro-4-[2-[2-fluoro-4-[2-(4-heptylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112359
1-[2-(4-decylphenyl)ethynyl]-2,4-difluorobenzene
CID 139909517
1,4-difluoro-2-[2-(4-heptylphenyl)ethynyl]-5-[2-(4-nonylphenyl)ethynyl]benzene
CID 18960043
1-butyl-2-fluoro-4-[2-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112243
2-fluoro-4-[2-(4-heptylphenyl)ethynyl]benzonitrile
CID 67820034
2-fluoro-4-[2-(4-nonylphenyl)ethynyl]benzonitrile
CID 67820097
2,3-difluoro-6-[2-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139859006
4-chloro-2-fluoro-1-[2-(4-pentylphenyl)ethynyl]benzene
CID 139730169
2-fluoro-4-methyl-1-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112514
1-[2-(4-butylphenyl)ethynyl]-2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]benzene
CID 22112213
4-chloro-2-fluoro-1-[2-[4-(4-hexylphenyl)phenyl]ethynyl]benzene
CID 139730162

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1,4-bis[2-(4-heptylphenyl)ethynyl]benzene?
The IUPAC name of 2-fluoro-1,4-bis[2-(4-heptylphenyl)ethynyl]benzene (CID 18959969) is 2-fluoro-1,4-bis[2-(4-heptylphenyl)ethynyl]benzene.
What is the SMILES notation for 2-fluoro-1,4-bis[2-(4-heptylphenyl)ethynyl]benzene?
The canonical SMILES for 2-fluoro-1,4-bis[2-(4-heptylphenyl)ethynyl]benzene is CCCCCCCc1ccc(C#Cc2ccc(C#Cc3ccc(CCCCCCC)cc3)c(F)c2)cc1.
What is the InChIKey of 2-fluoro-1,4-bis[2-(4-heptylphenyl)ethynyl]benzene?
The InChIKey is QYOQQKSAINKHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41F/c1-3-5-7-9-11-13-30-15-19-32(20-16-30)23-24-34-26-28-35(36(37)29-34)27-25-33-21-17-31(18-22-33)14-12-10-8-6-4-2/h15-22,26,28-29H,3-14H2,1-2H3.
What are the key properties of 2-fluoro-1,4-bis[2-(4-heptylphenyl)ethynyl]benzene?
2-fluoro-1,4-bis[2-(4-heptylphenyl)ethynyl]benzene has a molecular weight of 492.72 g/mol, XLogP of 9.65, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1,4-bis[2-(4-heptylphenyl)ethynyl]benzene is sourced from PubChem (CID 18959969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).