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

C30H29F — CID 54074028

IUPAC2-fluoro-1-[2-(4-heptylphenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]benzene
SMILESCCCCCCCc1ccc(C#Cc2ccc(C#Cc3ccc(C)cc3)cc2F)cc1
InChIInChI=1S/C30H29F/c1-3-4-5-6-7-8-25-13-15-27(16-14-25)19-21-29-22-20-28(23-30(29)31)18-17-26-11-9-24(2)10-12-26/h9-16,20,22-23H,3-8H2,1-2H3
InChIKeyMILFBRBAMPEBNL-UHFFFAOYSA-N
MW408.56 g/mol
LogP7.45
Rot. Bonds6

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

2-fluoro-1-[2-(4-heptylphenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]benzene (PubChem CID 54074028) has the molecular formula C30H29F and a molecular weight of 408.56 g/mol. Its IUPAC name is 2-fluoro-1-[2-(4-heptylphenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name2-fluoro-1-[2-(4-heptylphenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]benzene
PubChem CID54074028
Molecular FormulaC30H29F
Molecular Weight408.56 g/mol
Exact Mass408.23
IUPAC Name2-fluoro-1-[2-(4-heptylphenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]benzene
SMILESCCCCCCCc1ccc(C#Cc2ccc(C#Cc3ccc(C)cc3)cc2F)cc1
InChIInChI=1S/C30H29F/c1-3-4-5-6-7-8-25-13-15-27(16-14-25)19-21-29-22-20-28(23-30(29)31)18-17-26-11-9-24(2)10-12-26/h9-16,20,22-23H,3-8H2,1-2H3
InChIKeyMILFBRBAMPEBNL-UHFFFAOYSA-N
XLogP7.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.56
LogP ≤ 57.45
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-1,4-bis[2-(4-heptylphenyl)ethynyl]benzene
CID 18959969
2-fluoro-4-methyl-1-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112514
1-ethyl-2-fluoro-4-[2-[2-fluoro-4-[2-(4-heptylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112359
2-fluoro-4-[2-[3-fluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-1-pentylbenzene
CID 22112294
2-fluoro-1-[2-(3-fluoro-4-pentylphenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]benzene
CID 22112482
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
1-[2-(4-butylphenyl)ethynyl]-2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]benzene
CID 22112213
2-fluoro-4-[2-(4-heptylphenyl)ethynyl]benzonitrile
CID 67820034
2-fluoro-4-[2-(4-nonylphenyl)ethynyl]benzonitrile
CID 67820097
1,3-difluoro-2-[2-(4-methylphenyl)ethynyl]-5-[2-(4-octylphenyl)ethynyl]benzene
CID 18960003

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[2-(4-heptylphenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]benzene?
The IUPAC name of 2-fluoro-1-[2-(4-heptylphenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]benzene (CID 54074028) is 2-fluoro-1-[2-(4-heptylphenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]benzene.
What is the SMILES notation for 2-fluoro-1-[2-(4-heptylphenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]benzene?
The canonical SMILES for 2-fluoro-1-[2-(4-heptylphenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]benzene is CCCCCCCc1ccc(C#Cc2ccc(C#Cc3ccc(C)cc3)cc2F)cc1.
What is the InChIKey of 2-fluoro-1-[2-(4-heptylphenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]benzene?
The InChIKey is MILFBRBAMPEBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F/c1-3-4-5-6-7-8-25-13-15-27(16-14-25)19-21-29-22-20-28(23-30(29)31)18-17-26-11-9-24(2)10-12-26/h9-16,20,22-23H,3-8H2,1-2H3.
What are the key properties of 2-fluoro-1-[2-(4-heptylphenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]benzene?
2-fluoro-1-[2-(4-heptylphenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]benzene has a molecular weight of 408.56 g/mol, XLogP of 7.45, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[2-(4-heptylphenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]benzene is sourced from PubChem (CID 54074028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).