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

C29H36F2 — CID 101164600

IUPAC5-(4-butylcyclohexyl)-1,3-difluoro-2-[2-(4-pentylphenyl)ethynyl]benzene
SMILESCCCCCc1ccc(C#Cc2c(F)cc(C3CCC(CCCC)CC3)cc2F)cc1
InChIInChI=1S/C29H36F2/c1-3-5-7-9-23-10-12-24(13-11-23)16-19-27-28(30)20-26(21-29(27)31)25-17-14-22(15-18-25)8-6-4-2/h10-13,20-22,25H,3-9,14-15,17-18H2,1-2H3
InChIKeyXJLNAXRLEFPQKA-UHFFFAOYSA-N
MW422.60 g/mol
LogP8.56
Rot. Bonds8

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

5-(4-butylcyclohexyl)-1,3-difluoro-2-[2-(4-pentylphenyl)ethynyl]benzene (PubChem CID 101164600) has the molecular formula C29H36F2 and a molecular weight of 422.60 g/mol. Its IUPAC name is 5-(4-butylcyclohexyl)-1,3-difluoro-2-[2-(4-pentylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name5-(4-butylcyclohexyl)-1,3-difluoro-2-[2-(4-pentylphenyl)ethynyl]benzene
PubChem CID101164600
Molecular FormulaC29H36F2
Molecular Weight422.60 g/mol
Exact Mass422.28
IUPAC Name5-(4-butylcyclohexyl)-1,3-difluoro-2-[2-(4-pentylphenyl)ethynyl]benzene
SMILESCCCCCc1ccc(C#Cc2c(F)cc(C3CCC(CCCC)CC3)cc2F)cc1
InChIInChI=1S/C29H36F2/c1-3-5-7-9-23-10-12-24(13-11-23)16-19-27-28(30)20-26(21-29(27)31)25-17-14-22(15-18-25)8-6-4-2/h10-13,20-22,25H,3-9,14-15,17-18H2,1-2H3
InChIKeyXJLNAXRLEFPQKA-UHFFFAOYSA-N
XLogP8.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.60
LogP ≤ 58.56
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-pentylphenyl)ethynyl]-5-(4-propylcyclohexyl)benzene
CID 101164594
6-[2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]ethynyl]-2,3-difluoronaphthalene
CID 139858588
1-butyl-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 23391100
1,3-difluoro-2-[2-(4-methylphenyl)ethynyl]-5-(4-propylcyclohexyl)benzene
CID 20625390
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
2-heptyl-6-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]naphthalene
CID 19912316
2-octyl-6-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]naphthalene
CID 19912488
1-fluoro-2-(4-heptylcyclohexyl)-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139876198
1-[2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]ethynyl]naphthalene
CID 18411092
1-fluoro-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 2189527
1,3-difluoro-5-[2-(4-methylphenyl)ethynyl]-2-[2-(4-pentylphenyl)ethynyl]benzene
CID 54182701

Frequently Asked Questions

What is the IUPAC name of 5-(4-butylcyclohexyl)-1,3-difluoro-2-[2-(4-pentylphenyl)ethynyl]benzene?
The IUPAC name of 5-(4-butylcyclohexyl)-1,3-difluoro-2-[2-(4-pentylphenyl)ethynyl]benzene (CID 101164600) is 5-(4-butylcyclohexyl)-1,3-difluoro-2-[2-(4-pentylphenyl)ethynyl]benzene.
What is the SMILES notation for 5-(4-butylcyclohexyl)-1,3-difluoro-2-[2-(4-pentylphenyl)ethynyl]benzene?
The canonical SMILES for 5-(4-butylcyclohexyl)-1,3-difluoro-2-[2-(4-pentylphenyl)ethynyl]benzene is CCCCCc1ccc(C#Cc2c(F)cc(C3CCC(CCCC)CC3)cc2F)cc1.
What is the InChIKey of 5-(4-butylcyclohexyl)-1,3-difluoro-2-[2-(4-pentylphenyl)ethynyl]benzene?
The InChIKey is XJLNAXRLEFPQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F2/c1-3-5-7-9-23-10-12-24(13-11-23)16-19-27-28(30)20-26(21-29(27)31)25-17-14-22(15-18-25)8-6-4-2/h10-13,20-22,25H,3-9,14-15,17-18H2,1-2H3.
What are the key properties of 5-(4-butylcyclohexyl)-1,3-difluoro-2-[2-(4-pentylphenyl)ethynyl]benzene?
5-(4-butylcyclohexyl)-1,3-difluoro-2-[2-(4-pentylphenyl)ethynyl]benzene has a molecular weight of 422.60 g/mol, XLogP of 8.56, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butylcyclohexyl)-1,3-difluoro-2-[2-(4-pentylphenyl)ethynyl]benzene is sourced from PubChem (CID 101164600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).