2-(5,11-difluoro-9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-1,4-dimethyl-5-propan-2-ylpyridin-1-ium

C27H24F2NO+ — CID 149103445

IUPAC2-(5,11-difluoro-9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-1,4-dimethyl-5-propan-2-ylpyridin-1-ium
SMILESCc1cc(-c2c(C)cc(F)c3c2oc2cc(F)c4ccccc4c23)[n+](C)cc1C(C)C
InChIInChI=1S/C27H24F2NO/c1-14(2)19-13-30(5)22(11-15(19)3)24-16(4)10-21(29)26-25-18-9-7-6-8-17(18)20(28)12-23(25)31-27(24)26/h6-14H,1-5H3/q+1
InChIKeyQXWJFUSPQCPYLB-UHFFFAOYSA-N
MW416.49 g/mol
LogP7.25
Rot. Bonds2

About 2-(5,11-difluoro-9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-1,4-dimethyl-5-propan-2-ylpyridin-1-ium

2-(5,11-difluoro-9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-1,4-dimethyl-5-propan-2-ylpyridin-1-ium (PubChem CID 149103445) has the molecular formula C27H24F2NO+ and a molecular weight of 416.49 g/mol. Its IUPAC name is 2-(5,11-difluoro-9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-1,4-dimethyl-5-propan-2-ylpyridin-1-ium.

Molecular Properties

Compound Name2-(5,11-difluoro-9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-1,4-dimethyl-5-propan-2-ylpyridin-1-ium
PubChem CID149103445
Molecular FormulaC27H24F2NO+
Molecular Weight416.49 g/mol
Exact Mass416.18
IUPAC Name2-(5,11-difluoro-9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-1,4-dimethyl-5-propan-2-ylpyridin-1-ium
SMILESCc1cc(-c2c(C)cc(F)c3c2oc2cc(F)c4ccccc4c23)[n+](C)cc1C(C)C
InChIInChI=1S/C27H24F2NO/c1-14(2)19-13-30(5)22(11-15(19)3)24-16(4)10-21(29)26-25-18-9-7-6-8-17(18)20(28)12-23(25)31-27(24)26/h6-14H,1-5H3/q+1
InChIKeyQXWJFUSPQCPYLB-UHFFFAOYSA-N
XLogP7.25
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.49
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(5,11-difluoro-9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-1,4-dimethyl-5-propan-2-ylpyridin-1-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(5,11-difluoro-9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-1,4-dimethyl-5-propan-2-ylpyridin-1-ium?
The IUPAC name of 2-(5,11-difluoro-9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-1,4-dimethyl-5-propan-2-ylpyridin-1-ium (CID 149103445) is 2-(5,11-difluoro-9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-1,4-dimethyl-5-propan-2-ylpyridin-1-ium.
What is the SMILES notation for 2-(5,11-difluoro-9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-1,4-dimethyl-5-propan-2-ylpyridin-1-ium?
The canonical SMILES for 2-(5,11-difluoro-9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-1,4-dimethyl-5-propan-2-ylpyridin-1-ium is Cc1cc(-c2c(C)cc(F)c3c2oc2cc(F)c4ccccc4c23)[n+](C)cc1C(C)C.
What is the InChIKey of 2-(5,11-difluoro-9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-1,4-dimethyl-5-propan-2-ylpyridin-1-ium?
The InChIKey is QXWJFUSPQCPYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2NO/c1-14(2)19-13-30(5)22(11-15(19)3)24-16(4)10-21(29)26-25-18-9-7-6-8-17(18)20(28)12-23(25)31-27(24)26/h6-14H,1-5H3/q+1.
What are the key properties of 2-(5,11-difluoro-9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-1,4-dimethyl-5-propan-2-ylpyridin-1-ium?
2-(5,11-difluoro-9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-1,4-dimethyl-5-propan-2-ylpyridin-1-ium has a molecular weight of 416.49 g/mol, XLogP of 7.25, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,11-difluoro-9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-1,4-dimethyl-5-propan-2-ylpyridin-1-ium is sourced from PubChem (CID 149103445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).