2-[6-[4-(3-cyclohexylphenyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium

C37H33FNO+ — CID 164849197

IUPAC2-[6-[4-(3-cyclohexylphenyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4ccc(-c5cccc(C6CCCCC6)c5)cc4)c(F)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C37H33FNO/c1-24-14-19-30-31-20-21-32(38)35(37(31)40-36(30)34(24)33-13-6-7-22-39(33)2)27-17-15-26(16-18-27)29-12-8-11-28(23-29)25-9-4-3-5-10-25/h6-8,11-23,25H,3-5,9-10H2,1-2H3/q+1
InChIKeyQIZUFYNSXSRUPJ-UHFFFAOYSA-N
MW526.68 g/mol
LogP9.91
Rot. Bonds4

About 2-[6-[4-(3-cyclohexylphenyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium

2-[6-[4-(3-cyclohexylphenyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 164849197) has the molecular formula C37H33FNO+ and a molecular weight of 526.68 g/mol. Its IUPAC name is 2-[6-[4-(3-cyclohexylphenyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-[6-[4-(3-cyclohexylphenyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
PubChem CID164849197
Molecular FormulaC37H33FNO+
Molecular Weight526.68 g/mol
Exact Mass526.25
IUPAC Name2-[6-[4-(3-cyclohexylphenyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4ccc(-c5cccc(C6CCCCC6)c5)cc4)c(F)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C37H33FNO/c1-24-14-19-30-31-20-21-32(38)35(37(31)40-36(30)34(24)33-13-6-7-22-39(33)2)27-17-15-26(16-18-27)29-12-8-11-28(23-29)25-9-4-3-5-10-25/h6-8,11-23,25H,3-5,9-10H2,1-2H3/q+1
InChIKeyQIZUFYNSXSRUPJ-UHFFFAOYSA-N
XLogP9.91
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.68
LogP ≤ 59.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[6-[4-(3-cyclohexylphenyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium with MolForge

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Related Compounds

4-(1-Benzofuran-2-yl)-1-[(2-methylphenyl)methyl]pyridin-1-ium bromide
CID 118730705
4-(1-Benzofuran-2-yl)-1-[(3,5-dimethylphenyl)methyl]pyridin-1-ium bromide
CID 118730817
2-N-Methyl-6-oxaellipticinium acetate
CID 10018975
5,11-Dimethyl[1]benzofuro[3,2-g]isoquinoline
CID 272112
US20240158379, Example 31
CID 135163579
Benzofuro[2,3-g]isoquinoline
CID 268021
1-Dibenzofuran-4-ylisoquinoline
CID 459769
8-[(R)-1-benzofuran-5-yl-(4-fluorophenyl)methyl]quinoline
CID 134956522
2-(4,4'-Di-tert-butyl-2'-(5-fluoropyridin-2-yl)-5'-(furan-2-yl)-[1,1'-biphenyl]-2-yl)-3-fluoro-4-methylpyridine
CID 155908886
6,6'-(4,4'-Di-tert-butyl-5,5'-di(furan-2-yl)-[1,1'-biphenyl]-2,2'-diyl)bis(3-fluoropyridine)
CID 155908925
2-(Dibenzo[b,d]furan-4-yl)pyridine
CID 59500175
3-Phenylbenzofuro[3,2-c]pyridine
CID 66687355

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(3-cyclohexylphenyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The IUPAC name of 2-[6-[4-(3-cyclohexylphenyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (CID 164849197) is 2-[6-[4-(3-cyclohexylphenyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.
What is the SMILES notation for 2-[6-[4-(3-cyclohexylphenyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The canonical SMILES for 2-[6-[4-(3-cyclohexylphenyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is Cc1ccc2c(oc3c(-c4ccc(-c5cccc(C6CCCCC6)c5)cc4)c(F)ccc32)c1-c1cccc[n+]1C.
What is the InChIKey of 2-[6-[4-(3-cyclohexylphenyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The InChIKey is QIZUFYNSXSRUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33FNO/c1-24-14-19-30-31-20-21-32(38)35(37(31)40-36(30)34(24)33-13-6-7-22-39(33)2)27-17-15-26(16-18-27)29-12-8-11-28(23-29)25-9-4-3-5-10-25/h6-8,11-23,25H,3-5,9-10H2,1-2H3/q+1.
What are the key properties of 2-[6-[4-(3-cyclohexylphenyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
2-[6-[4-(3-cyclohexylphenyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 526.68 g/mol, XLogP of 9.91, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(3-cyclohexylphenyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 164849197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).