2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-5-(4-heptylphenyl)-1,3,2-dioxaborinane

C33H48BFO2 — CID 102071947

IUPAC2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-5-(4-heptylphenyl)-1,3,2-dioxaborinane
SMILESCCCCCCCc1ccc(C2COB(c3ccc(C4CCC(CCCCC)CC4)cc3F)OC2)cc1
InChIInChI=1S/C33H48BFO2/c1-3-5-7-8-10-12-27-15-19-29(20-16-27)31-24-36-34(37-25-31)32-22-21-30(23-33(32)35)28-17-13-26(14-18-28)11-9-6-4-2/h15-16,19-23,26,28,31H,3-14,17-18,24-25H2,1-2H3
InChIKeyFVHGPNBINHLQMG-UHFFFAOYSA-N
MW506.56 g/mol
LogP8.72
Rot. Bonds13

About 2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-5-(4-heptylphenyl)-1,3,2-dioxaborinane

2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-5-(4-heptylphenyl)-1,3,2-dioxaborinane (PubChem CID 102071947) has the molecular formula C33H48BFO2 and a molecular weight of 506.56 g/mol. Its IUPAC name is 2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-5-(4-heptylphenyl)-1,3,2-dioxaborinane.

Molecular Properties

Compound Name2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-5-(4-heptylphenyl)-1,3,2-dioxaborinane
PubChem CID102071947
Molecular FormulaC33H48BFO2
Molecular Weight506.56 g/mol
Exact Mass506.37
IUPAC Name2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-5-(4-heptylphenyl)-1,3,2-dioxaborinane
SMILESCCCCCCCc1ccc(C2COB(c3ccc(C4CCC(CCCCC)CC4)cc3F)OC2)cc1
InChIInChI=1S/C33H48BFO2/c1-3-5-7-8-10-12-27-15-19-29(20-16-27)31-24-36-34(37-25-31)32-22-21-30(23-33(32)35)28-17-13-26(14-18-28)11-9-6-4-2/h15-16,19-23,26,28,31H,3-14,17-18,24-25H2,1-2H3
InChIKeyFVHGPNBINHLQMG-UHFFFAOYSA-N
XLogP8.72
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.56
LogP ≤ 58.72
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'}

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Related Compounds

2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-5-pentyl-1,3,2-dioxaborinane
CID 102071946
1-nonyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 22008062
1-dodecyl-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539025
1-hexyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene
CID 20539243
1-hexyl-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539240
1-hexyl-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20539325
1-heptyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene
CID 20538951
1-pentyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 15606766
1-(4-heptylcyclohexyl)-4-propylbenzene
CID 14941603
1-nonyl-4-(4-propylcyclohexyl)benzene
CID 20683431
1-[4-(4-fluorobutyl)cyclohexyl]-4-[2-[4-(4-hexylcyclohexyl)phenyl]ethyl]benzene
CID 21265220
1,2-difluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzene
CID 587774

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-5-(4-heptylphenyl)-1,3,2-dioxaborinane?
The IUPAC name of 2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-5-(4-heptylphenyl)-1,3,2-dioxaborinane (CID 102071947) is 2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-5-(4-heptylphenyl)-1,3,2-dioxaborinane.
What is the SMILES notation for 2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-5-(4-heptylphenyl)-1,3,2-dioxaborinane?
The canonical SMILES for 2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-5-(4-heptylphenyl)-1,3,2-dioxaborinane is CCCCCCCc1ccc(C2COB(c3ccc(C4CCC(CCCCC)CC4)cc3F)OC2)cc1.
What is the InChIKey of 2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-5-(4-heptylphenyl)-1,3,2-dioxaborinane?
The InChIKey is FVHGPNBINHLQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48BFO2/c1-3-5-7-8-10-12-27-15-19-29(20-16-27)31-24-36-34(37-25-31)32-22-21-30(23-33(32)35)28-17-13-26(14-18-28)11-9-6-4-2/h15-16,19-23,26,28,31H,3-14,17-18,24-25H2,1-2H3.
What are the key properties of 2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-5-(4-heptylphenyl)-1,3,2-dioxaborinane?
2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-5-(4-heptylphenyl)-1,3,2-dioxaborinane has a molecular weight of 506.56 g/mol, XLogP of 8.72, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-5-(4-heptylphenyl)-1,3,2-dioxaborinane is sourced from PubChem (CID 102071947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).