1-(3-fluorophenyl)-4-(4-pentylcyclohexyl)-2-phenylbenzene

C29H33F — CID 18647585

IUPAC1-(3-fluorophenyl)-4-(4-pentylcyclohexyl)-2-phenylbenzene
SMILESCCCCCC1CCC(c2ccc(-c3cccc(F)c3)c(-c3ccccc3)c2)CC1
InChIInChI=1S/C29H33F/c1-2-3-5-9-22-14-16-23(17-15-22)25-18-19-28(26-12-8-13-27(30)20-26)29(21-25)24-10-6-4-7-11-24/h4,6-8,10-13,18-23H,2-3,5,9,14-17H2,1H3
InChIKeyJOBXFCADPDZKLO-UHFFFAOYSA-N
MW400.58 g/mol
LogP9.01
Rot. Bonds7

About 1-(3-fluorophenyl)-4-(4-pentylcyclohexyl)-2-phenylbenzene

1-(3-fluorophenyl)-4-(4-pentylcyclohexyl)-2-phenylbenzene (PubChem CID 18647585) has the molecular formula C29H33F and a molecular weight of 400.58 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-4-(4-pentylcyclohexyl)-2-phenylbenzene.

Molecular Properties

Compound Name1-(3-fluorophenyl)-4-(4-pentylcyclohexyl)-2-phenylbenzene
PubChem CID18647585
Molecular FormulaC29H33F
Molecular Weight400.58 g/mol
Exact Mass400.26
IUPAC Name1-(3-fluorophenyl)-4-(4-pentylcyclohexyl)-2-phenylbenzene
SMILESCCCCCC1CCC(c2ccc(-c3cccc(F)c3)c(-c3ccccc3)c2)CC1
InChIInChI=1S/C29H33F/c1-2-3-5-9-22-14-16-23(17-15-22)25-18-19-28(26-12-8-13-27(30)20-26)29(21-25)24-10-6-4-7-11-24/h4,6-8,10-13,18-23H,2-3,5,9,14-17H2,1H3
InChIKeyJOBXFCADPDZKLO-UHFFFAOYSA-N
XLogP9.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.58
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(3-fluorophenyl)-4-(4-pentylcyclohexyl)-2-phenylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,4aR,8aR)-2-[3-fluoro-4-(3-fluorophenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809170
2-fluoro-4-(4-pentylcyclohexyl)-1-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 3093740
4-[4-(methoxymethyl)cyclohexyl]-2-(4-pentylcyclohexyl)-1-phenylbenzene
CID 70262334
1-[4-[3-(4-butylcyclohexyl)propyl]cyclohexyl]-3-fluorobenzene
CID 139725252
1-ethyl-3-[2-[3-(4-pentylcyclohexyl)phenyl]phenyl]benzene
CID 173257088
1,2-difluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzene
CID 10882919
2-chloro-1-(4-fluorophenyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 102152467
1-[4-(4-butylcyclohexyl)-2-fluorophenyl]-3,5-difluorobenzene
CID 139710939
1-(4-butylcyclohexyl)-4-phenylbenzene
CID 20638990
1-fluoro-4-(4-octylcyclohexyl)benzene
CID 20560899
1-fluoro-4-(4-tridecylcyclohexyl)benzene
CID 20560903
1-chloro-2-[4-(4-dodecylcyclohexyl)phenyl]benzene
CID 139911109

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-4-(4-pentylcyclohexyl)-2-phenylbenzene?
The IUPAC name of 1-(3-fluorophenyl)-4-(4-pentylcyclohexyl)-2-phenylbenzene (CID 18647585) is 1-(3-fluorophenyl)-4-(4-pentylcyclohexyl)-2-phenylbenzene.
What is the SMILES notation for 1-(3-fluorophenyl)-4-(4-pentylcyclohexyl)-2-phenylbenzene?
The canonical SMILES for 1-(3-fluorophenyl)-4-(4-pentylcyclohexyl)-2-phenylbenzene is CCCCCC1CCC(c2ccc(-c3cccc(F)c3)c(-c3ccccc3)c2)CC1.
What is the InChIKey of 1-(3-fluorophenyl)-4-(4-pentylcyclohexyl)-2-phenylbenzene?
The InChIKey is JOBXFCADPDZKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F/c1-2-3-5-9-22-14-16-23(17-15-22)25-18-19-28(26-12-8-13-27(30)20-26)29(21-25)24-10-6-4-7-11-24/h4,6-8,10-13,18-23H,2-3,5,9,14-17H2,1H3.
What are the key properties of 1-(3-fluorophenyl)-4-(4-pentylcyclohexyl)-2-phenylbenzene?
1-(3-fluorophenyl)-4-(4-pentylcyclohexyl)-2-phenylbenzene has a molecular weight of 400.58 g/mol, XLogP of 9.01, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-4-(4-pentylcyclohexyl)-2-phenylbenzene is sourced from PubChem (CID 18647585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).