1,4-difluoro-2,3,5,6-tetrakis[2-(4-pentylphenyl)ethynyl]benzene

C58H60F2 — CID 102591922

IUPAC1,4-difluoro-2,3,5,6-tetrakis[2-(4-pentylphenyl)ethynyl]benzene
SMILESCCCCCc1ccc(C#Cc2c(F)c(C#Cc3ccc(CCCCC)cc3)c(C#Cc3ccc(CCCCC)cc3)c(F)c2C#Cc2ccc(CCCCC)cc2)cc1
InChIInChI=1S/C58H60F2/c1-5-9-13-17-45-21-29-49(30-22-45)37-41-53-54(42-38-50-31-23-46(24-32-50)18-14-10-6-2)58(60)56(44-40-52-35-27-48(28-36-52)20-16-12-8-4)55(57(53)59)43-39-51-33-25-47(26-34-51)19-15-11-7-3/h21-36H,5-20H2,1-4H3
InChIKeyXSBTVPKGMYFBSV-UHFFFAOYSA-N
MW795.11 g/mol
LogP14.49
Rot. Bonds16

About 1,4-difluoro-2,3,5,6-tetrakis[2-(4-pentylphenyl)ethynyl]benzene

1,4-difluoro-2,3,5,6-tetrakis[2-(4-pentylphenyl)ethynyl]benzene (PubChem CID 102591922) has the molecular formula C58H60F2 and a molecular weight of 795.11 g/mol. Its IUPAC name is 1,4-difluoro-2,3,5,6-tetrakis[2-(4-pentylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1,4-difluoro-2,3,5,6-tetrakis[2-(4-pentylphenyl)ethynyl]benzene
PubChem CID102591922
Molecular FormulaC58H60F2
Molecular Weight795.11 g/mol
Exact Mass794.47
IUPAC Name1,4-difluoro-2,3,5,6-tetrakis[2-(4-pentylphenyl)ethynyl]benzene
SMILESCCCCCc1ccc(C#Cc2c(F)c(C#Cc3ccc(CCCCC)cc3)c(C#Cc3ccc(CCCCC)cc3)c(F)c2C#Cc2ccc(CCCCC)cc2)cc1
InChIInChI=1S/C58H60F2/c1-5-9-13-17-45-21-29-49(30-22-45)37-41-53-54(42-38-50-31-23-46(24-32-50)18-14-10-6-2)58(60)56(44-40-52-35-27-48(28-36-52)20-16-12-8-4)55(57(53)59)43-39-51-33-25-47(26-34-51)19-15-11-7-3/h21-36H,5-20H2,1-4H3
InChIKeyXSBTVPKGMYFBSV-UHFFFAOYSA-N
XLogP14.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.11
LogP ≤ 514.49
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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Frequently Asked Questions

What is the IUPAC name of 1,4-difluoro-2,3,5,6-tetrakis[2-(4-pentylphenyl)ethynyl]benzene?
The IUPAC name of 1,4-difluoro-2,3,5,6-tetrakis[2-(4-pentylphenyl)ethynyl]benzene (CID 102591922) is 1,4-difluoro-2,3,5,6-tetrakis[2-(4-pentylphenyl)ethynyl]benzene.
What is the SMILES notation for 1,4-difluoro-2,3,5,6-tetrakis[2-(4-pentylphenyl)ethynyl]benzene?
The canonical SMILES for 1,4-difluoro-2,3,5,6-tetrakis[2-(4-pentylphenyl)ethynyl]benzene is CCCCCc1ccc(C#Cc2c(F)c(C#Cc3ccc(CCCCC)cc3)c(C#Cc3ccc(CCCCC)cc3)c(F)c2C#Cc2ccc(CCCCC)cc2)cc1.
What is the InChIKey of 1,4-difluoro-2,3,5,6-tetrakis[2-(4-pentylphenyl)ethynyl]benzene?
The InChIKey is XSBTVPKGMYFBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H60F2/c1-5-9-13-17-45-21-29-49(30-22-45)37-41-53-54(42-38-50-31-23-46(24-32-50)18-14-10-6-2)58(60)56(44-40-52-35-27-48(28-36-52)20-16-12-8-4)55(57(53)59)43-39-51-33-25-47(26-34-51)19-15-11-7-3/h21-36H,5-20H2,1-4H3.
What are the key properties of 1,4-difluoro-2,3,5,6-tetrakis[2-(4-pentylphenyl)ethynyl]benzene?
1,4-difluoro-2,3,5,6-tetrakis[2-(4-pentylphenyl)ethynyl]benzene has a molecular weight of 795.11 g/mol, XLogP of 14.49, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-difluoro-2,3,5,6-tetrakis[2-(4-pentylphenyl)ethynyl]benzene is sourced from PubChem (CID 102591922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).