2-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C29H40BFO2 — CID 155655000

IUPAC2-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCCCC1CCC(c2ccc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)c(F)c2)CC1
InChIInChI=1S/C29H40BFO2/c1-6-7-8-9-21-10-12-22(13-11-21)24-16-19-26(27(31)20-24)23-14-17-25(18-15-23)30-32-28(2,3)29(4,5)33-30/h14-22H,6-13H2,1-5H3
InChIKeyLJQFOEAORABKHS-UHFFFAOYSA-N
MW450.45 g/mol
LogP7.65
Rot. Bonds7

About 2-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 155655000) has the molecular formula C29H40BFO2 and a molecular weight of 450.45 g/mol. Its IUPAC name is 2-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID155655000
Molecular FormulaC29H40BFO2
Molecular Weight450.45 g/mol
Exact Mass450.31
IUPAC Name2-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCCCC1CCC(c2ccc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)c(F)c2)CC1
InChIInChI=1S/C29H40BFO2/c1-6-7-8-9-21-10-12-22(13-11-21)24-16-19-26(27(31)20-24)23-14-17-25(18-15-23)30-32-28(2,3)29(4,5)33-30/h14-22H,6-13H2,1-5H3
InChIKeyLJQFOEAORABKHS-UHFFFAOYSA-N
XLogP7.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.45
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane 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

2-fluoro-4-(4-pentylcyclohexyl)-1-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 3093740
1,2-difluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzene
CID 10882919
CID 19609431
CID 19609431
1-[4-[(E)-2-(4-ethylphenyl)ethenyl]phenyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene
CID 19906956
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
2-fluoro-1-[2-fluoro-4-[4-(5-fluoropentyl)cyclohexyl]phenyl]-4-(4-pentylcyclohexyl)benzene
CID 21265293
1-[4-(4-butylcyclohexyl)-2-fluorophenyl]-3,5-difluorobenzene
CID 139710939
1,3-difluoro-5-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-methylbenzene
CID 126551441
1-[4-[2-(4-ethoxyphenyl)ethyl]phenyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene
CID 67901195
5-[2-fluoro-4-(4-hexylcyclohexyl)phenyl]-2-(trifluoromethyl)pyridine
CID 19765365
2,3-difluoro-1-[4-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-4-propoxybenzene
CID 67730033
2,3-difluoro-5-[2-fluoro-4-(4-hexylcyclohexyl)phenyl]pyridine
CID 67688098

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 155655000) is 2-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCCCCC1CCC(c2ccc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)c(F)c2)CC1.
What is the InChIKey of 2-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is LJQFOEAORABKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40BFO2/c1-6-7-8-9-21-10-12-22(13-11-21)24-16-19-26(27(31)20-24)23-14-17-25(18-15-23)30-32-28(2,3)29(4,5)33-30/h14-22H,6-13H2,1-5H3.
What are the key properties of 2-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 450.45 g/mol, XLogP of 7.65, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 155655000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).