(4-cyclohexylphenyl)-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-methylborane

C32H32BFNO+ — CID 166037672

IUPAC(4-cyclohexylphenyl)-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-methylborane
SMILESCB(c1ccc(C2CCCCC2)cc1)c1c(F)ccc2c1oc1c(-c3cccc[n+]3C)c(C)ccc12
InChIInChI=1S/C32H32BFNO/c1-21-12-17-25-26-18-19-27(34)30(32(26)36-31(25)29(21)28-11-7-8-20-35(28)3)33(2)24-15-13-23(14-16-24)22-9-5-4-6-10-22/h7-8,11-20,22H,4-6,9-10H2,1-3H3/q+1
InChIKeyAPUOAHVNUIEHRD-UHFFFAOYSA-N
MW476.42 g/mol
LogP6.81
Rot. Bonds4

About (4-cyclohexylphenyl)-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-methylborane

(4-cyclohexylphenyl)-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-methylborane (PubChem CID 166037672) has the molecular formula C32H32BFNO+ and a molecular weight of 476.42 g/mol. Its IUPAC name is (4-cyclohexylphenyl)-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-methylborane.

Molecular Properties

Compound Name(4-cyclohexylphenyl)-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-methylborane
PubChem CID166037672
Molecular FormulaC32H32BFNO+
Molecular Weight476.42 g/mol
Exact Mass476.26
IUPAC Name(4-cyclohexylphenyl)-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-methylborane
SMILESCB(c1ccc(C2CCCCC2)cc1)c1c(F)ccc2c1oc1c(-c3cccc[n+]3C)c(C)ccc12
InChIInChI=1S/C32H32BFNO/c1-21-12-17-25-26-18-19-27(34)30(32(26)36-31(25)29(21)28-11-7-8-20-35(28)3)33(2)24-15-13-23(14-16-24)22-9-5-4-6-10-22/h7-8,11-20,22H,4-6,9-10H2,1-3H3/q+1
InChIKeyAPUOAHVNUIEHRD-UHFFFAOYSA-N
XLogP6.81
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.42
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (4-cyclohexylphenyl)-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-methylborane with MolForge

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Launch Full Analysis

Related Compounds

2-[6-(4-cyclohexylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166038050
2-[6-[4-(4-cyclopentylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166038210
2-[6-[4-(3-cyclohexylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037759
2-[7-fluoro-3-methyl-6-[4-(4-methylcyclohexyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037982
2-[7-fluoro-3-methyl-6-(4-spiro[4.5]decan-8-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037573
[4-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]phenyl]-methyl-phenylborane
CID 166038418
2-[6-[4-(1-deuteriocyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037825
2-[6-[4-[4-(1-deuteriocyclohexyl)phenyl]phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849822
2-[7-fluoro-3-methyl-6-(4-spiro[4.5]decan-9-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037907
2-[6-[4-(4-cyclohexylcyclohexyl)phenyl]-9-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037812
2-[6-(4-cyclopentylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-4-phenylpyridin-1-ium
CID 166038359
2-[6-[4-(1,4-dioxaspiro[4.4]nonan-8-yl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037950

Frequently Asked Questions

What is the IUPAC name of (4-cyclohexylphenyl)-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-methylborane?
The IUPAC name of (4-cyclohexylphenyl)-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-methylborane (CID 166037672) is (4-cyclohexylphenyl)-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-methylborane.
What is the SMILES notation for (4-cyclohexylphenyl)-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-methylborane?
The canonical SMILES for (4-cyclohexylphenyl)-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-methylborane is CB(c1ccc(C2CCCCC2)cc1)c1c(F)ccc2c1oc1c(-c3cccc[n+]3C)c(C)ccc12.
What is the InChIKey of (4-cyclohexylphenyl)-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-methylborane?
The InChIKey is APUOAHVNUIEHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32BFNO/c1-21-12-17-25-26-18-19-27(34)30(32(26)36-31(25)29(21)28-11-7-8-20-35(28)3)33(2)24-15-13-23(14-16-24)22-9-5-4-6-10-22/h7-8,11-20,22H,4-6,9-10H2,1-3H3/q+1.
What are the key properties of (4-cyclohexylphenyl)-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-methylborane?
(4-cyclohexylphenyl)-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-methylborane has a molecular weight of 476.42 g/mol, XLogP of 6.81, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclohexylphenyl)-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-methylborane is sourced from PubChem (CID 166037672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).