2-[7-fluoro-3-methyl-8-methylsulfanyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium

C34H35FNOS+ — CID 166050963

IUPAC2-[7-fluoro-3-methyl-8-methylsulfanyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILESCSc1cc2c(oc3c(-c4cccc[n+]4C)c(C)ccc32)c(-c2ccc3c(c2)C(C)(C)CCC3(C)C)c1F
InChIInChI=1S/C34H35FNOS/c1-20-11-13-22-23-19-27(38-7)30(35)29(32(23)37-31(22)28(20)26-10-8-9-17-36(26)6)21-12-14-24-25(18-21)34(4,5)16-15-33(24,2)3/h8-14,17-19H,15-16H2,1-7H3/q+1
InChIKeyFPMNTHOIYSGTIU-UHFFFAOYSA-N
MW524.73 g/mol
LogP9.26
Rot. Bonds3

About 2-[7-fluoro-3-methyl-8-methylsulfanyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium

2-[7-fluoro-3-methyl-8-methylsulfanyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 166050963) has the molecular formula C34H35FNOS+ and a molecular weight of 524.73 g/mol. Its IUPAC name is 2-[7-fluoro-3-methyl-8-methylsulfanyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-[7-fluoro-3-methyl-8-methylsulfanyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
PubChem CID166050963
Molecular FormulaC34H35FNOS+
Molecular Weight524.73 g/mol
Exact Mass524.24
IUPAC Name2-[7-fluoro-3-methyl-8-methylsulfanyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILESCSc1cc2c(oc3c(-c4cccc[n+]4C)c(C)ccc32)c(-c2ccc3c(c2)C(C)(C)CCC3(C)C)c1F
InChIInChI=1S/C34H35FNOS/c1-20-11-13-22-23-19-27(38-7)30(35)29(32(23)37-31(22)28(20)26-10-8-9-17-36(26)6)21-12-14-24-25(18-21)34(4,5)16-15-33(24,2)3/h8-14,17-19H,15-16H2,1-7H3/q+1
InChIKeyFPMNTHOIYSGTIU-UHFFFAOYSA-N
XLogP9.26
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.73
LogP ≤ 59.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[7-fluoro-3-methyl-8-methylsulfanyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium with MolForge

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Related Compounds

4-(4-Fluorophenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123192424
5-[4-Fluoro-3-(2-methylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123195423
4-[4-Fluoro-3,5-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123231826
4-(4-Fluoro-3-propan-2-ylphenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123267430
4-[4-Fluoro-3-(2-methylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123658201
4-(4-Fluoro-3-prop-2-enylphenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123803089
5-(4-Fluoro-3-propan-2-ylphenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123894791
5-(4-Fluorophenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123895174
5-[4-Fluoro-3,5-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123980678
N-[4-(21-benzo[h]isoquinolin-5-yl-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaen-7-yl)phenyl]-N-(3,5-difluorophenyl)naphthalen-2-amine
CID 124100257
4-(4-Fluorophenyl)-1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium
CID 140827640
4-(4-Fluorophenyl)-1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium
CID 140827693

Frequently Asked Questions

What is the IUPAC name of 2-[7-fluoro-3-methyl-8-methylsulfanyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium?
The IUPAC name of 2-[7-fluoro-3-methyl-8-methylsulfanyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium (CID 166050963) is 2-[7-fluoro-3-methyl-8-methylsulfanyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium.
What is the SMILES notation for 2-[7-fluoro-3-methyl-8-methylsulfanyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium?
The canonical SMILES for 2-[7-fluoro-3-methyl-8-methylsulfanyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium is CSc1cc2c(oc3c(-c4cccc[n+]4C)c(C)ccc32)c(-c2ccc3c(c2)C(C)(C)CCC3(C)C)c1F.
What is the InChIKey of 2-[7-fluoro-3-methyl-8-methylsulfanyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium?
The InChIKey is FPMNTHOIYSGTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FNOS/c1-20-11-13-22-23-19-27(38-7)30(35)29(32(23)37-31(22)28(20)26-10-8-9-17-36(26)6)21-12-14-24-25(18-21)34(4,5)16-15-33(24,2)3/h8-14,17-19H,15-16H2,1-7H3/q+1.
What are the key properties of 2-[7-fluoro-3-methyl-8-methylsulfanyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium?
2-[7-fluoro-3-methyl-8-methylsulfanyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 524.73 g/mol, XLogP of 9.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-fluoro-3-methyl-8-methylsulfanyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 166050963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).