2-fluoro-1-(4-penta-1,3-diynylphenyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene

C34H35F — CID 118631812

IUPAC2-fluoro-1-(4-penta-1,3-diynylphenyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
SMILESCC#CC#Cc1ccc(-c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3)cc2F)cc1
InChIInChI=1S/C34H35F/c1-3-5-7-9-26-11-15-28(16-12-26)29-19-21-30(22-20-29)32-23-24-33(34(35)25-32)31-17-13-27(14-18-31)10-8-6-4-2/h13-14,17-26,28H,3,5,7,9,11-12,15-16H2,1-2H3
InChIKeyHUFSAQKOKZGPGN-UHFFFAOYSA-N
MW462.65 g/mol
LogP9.39
Rot. Bonds7

About 2-fluoro-1-(4-penta-1,3-diynylphenyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene

2-fluoro-1-(4-penta-1,3-diynylphenyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene (PubChem CID 118631812) has the molecular formula C34H35F and a molecular weight of 462.65 g/mol. Its IUPAC name is 2-fluoro-1-(4-penta-1,3-diynylphenyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene.

Molecular Properties

Compound Name2-fluoro-1-(4-penta-1,3-diynylphenyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
PubChem CID118631812
Molecular FormulaC34H35F
Molecular Weight462.65 g/mol
Exact Mass462.27
IUPAC Name2-fluoro-1-(4-penta-1,3-diynylphenyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
SMILESCC#CC#Cc1ccc(-c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3)cc2F)cc1
InChIInChI=1S/C34H35F/c1-3-5-7-9-26-11-15-28(16-12-26)29-19-21-30(22-20-29)32-23-24-33(34(35)25-32)31-17-13-27(14-18-31)10-8-6-4-2/h13-14,17-26,28H,3,5,7,9,11-12,15-16H2,1-2H3
InChIKeyHUFSAQKOKZGPGN-UHFFFAOYSA-N
XLogP9.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.65
LogP ≤ 59.39
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-4-(4-pentylcyclohexyl)-1-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 3093740
tris(4-[4-(4-butylcyclohexyl)phenyl]-2-fluoro-1-(4-methylphenyl)benzene);tris(4-[4-(4-ethylcyclohexyl)phenyl]-2-fluoro-1-(4-methylphenyl)benzene);bis(2-fluoro-1-(4-methylphenyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene);tris(2-fluoro-1-(4-methylphenyl)-4-[4-(4-propylcyclohexyl)phenyl]benzene)
CID 160613322
1,2-difluoro-4-[2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethynyl]benzene
CID 22089477
1,2-difluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzene
CID 10882919
4-[4-(4-butylcyclohexyl)phenyl]-2-fluoro-1-(4-propylphenyl)benzene;1-(4-ethylphenyl)-2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene;2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]-1-(4-propylphenyl)benzene;molecular hydrogen
CID 158616323
2-fluoro-4-(4-methylphenyl)-1-[4-(4-propylcyclohexyl)phenyl]benzene
CID 121399728
[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl] thiocyanate
CID 174157015
tris(4-(4-butylcyclohexyl)-2-fluoro-1-[4-(4-methylcyclohexyl)phenyl]benzene);bis(4-(4-ethylcyclohexyl)-2-fluoro-1-[4-(4-methylcyclohexyl)phenyl]benzene);tris(2-fluoro-1-[4-(4-methylcyclohexyl)phenyl]-4-(4-pentylcyclohexyl)benzene);bis(2-fluoro-1-[4-(4-methylcyclohexyl)phenyl]-4-(4-propylcyclohexyl)benzene);methane
CID 157086367
1-fluoro-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 2189527
2-chloro-1-(4-fluorophenyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 102152467
1-[4-(4-butylcyclohexyl)phenyl]-2,4,5-trifluorobenzene
CID 67805684
CID 19609431
CID 19609431

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-(4-penta-1,3-diynylphenyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene?
The IUPAC name of 2-fluoro-1-(4-penta-1,3-diynylphenyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene (CID 118631812) is 2-fluoro-1-(4-penta-1,3-diynylphenyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene.
What is the SMILES notation for 2-fluoro-1-(4-penta-1,3-diynylphenyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene?
The canonical SMILES for 2-fluoro-1-(4-penta-1,3-diynylphenyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene is CC#CC#Cc1ccc(-c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3)cc2F)cc1.
What is the InChIKey of 2-fluoro-1-(4-penta-1,3-diynylphenyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene?
The InChIKey is HUFSAQKOKZGPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F/c1-3-5-7-9-26-11-15-28(16-12-26)29-19-21-30(22-20-29)32-23-24-33(34(35)25-32)31-17-13-27(14-18-31)10-8-6-4-2/h13-14,17-26,28H,3,5,7,9,11-12,15-16H2,1-2H3.
What are the key properties of 2-fluoro-1-(4-penta-1,3-diynylphenyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene?
2-fluoro-1-(4-penta-1,3-diynylphenyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene has a molecular weight of 462.65 g/mol, XLogP of 9.39, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-(4-penta-1,3-diynylphenyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene is sourced from PubChem (CID 118631812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).