4-(4-fluorophenyl)-1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium

C29H21FNO+ — CID 140827640

IUPAC4-(4-fluorophenyl)-1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium
SMILESCc1ccc2c(oc3c4ccccc4ccc23)c1-c1cc(-c2ccc(F)cc2)cc[n+]1C
InChIInChI=1S/C29H21FNO/c1-18-7-13-25-24-14-10-20-5-3-4-6-23(20)28(24)32-29(25)27(18)26-17-21(15-16-31(26)2)19-8-11-22(30)12-9-19/h3-17H,1-2H3/q+1
InChIKeyYSHCOMSSNOPYIC-UHFFFAOYSA-N
MW418.49 g/mol
LogP7.35
Rot. Bonds2

About 4-(4-fluorophenyl)-1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium

4-(4-fluorophenyl)-1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium (PubChem CID 140827640) has the molecular formula C29H21FNO+ and a molecular weight of 418.49 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium.

Molecular Properties

Compound Name4-(4-fluorophenyl)-1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium
PubChem CID140827640
Molecular FormulaC29H21FNO+
Molecular Weight418.49 g/mol
Exact Mass418.16
IUPAC Name4-(4-fluorophenyl)-1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium
SMILESCc1ccc2c(oc3c4ccccc4ccc23)c1-c1cc(-c2ccc(F)cc2)cc[n+]1C
InChIInChI=1S/C29H21FNO/c1-18-7-13-25-24-14-10-20-5-3-4-6-23(20)28(24)32-29(25)27(18)26-17-21(15-16-31(26)2)19-8-11-22(30)12-9-19/h3-17H,1-2H3/q+1
InChIKeyYSHCOMSSNOPYIC-UHFFFAOYSA-N
XLogP7.35
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.49
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium?
The IUPAC name of 4-(4-fluorophenyl)-1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium (CID 140827640) is 4-(4-fluorophenyl)-1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium.
What is the SMILES notation for 4-(4-fluorophenyl)-1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium?
The canonical SMILES for 4-(4-fluorophenyl)-1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium is Cc1ccc2c(oc3c4ccccc4ccc23)c1-c1cc(-c2ccc(F)cc2)cc[n+]1C.
What is the InChIKey of 4-(4-fluorophenyl)-1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium?
The InChIKey is YSHCOMSSNOPYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21FNO/c1-18-7-13-25-24-14-10-20-5-3-4-6-23(20)28(24)32-29(25)27(18)26-17-21(15-16-31(26)2)19-8-11-22(30)12-9-19/h3-17H,1-2H3/q+1.
What are the key properties of 4-(4-fluorophenyl)-1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium?
4-(4-fluorophenyl)-1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium has a molecular weight of 418.49 g/mol, XLogP of 7.35, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium is sourced from PubChem (CID 140827640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).