4-(4-fluorophenyl)-1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium

C29H21FNO+ — CID 140827693

IUPAC4-(4-fluorophenyl)-1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium
SMILESCc1c(-c2cc(-c3ccc(F)cc3)cc[n+]2C)c2oc3ccccc3c2c2ccccc12
InChIInChI=1S/C29H21FNO/c1-18-22-7-3-4-8-23(22)28-24-9-5-6-10-26(24)32-29(28)27(18)25-17-20(15-16-31(25)2)19-11-13-21(30)14-12-19/h3-17H,1-2H3/q+1
InChIKeyFNTSSNODVOUJSD-UHFFFAOYSA-N
MW418.49 g/mol
LogP7.35
Rot. Bonds2

About 4-(4-fluorophenyl)-1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium

4-(4-fluorophenyl)-1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium (PubChem CID 140827693) has the molecular formula C29H21FNO+ and a molecular weight of 418.49 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium.

Molecular Properties

Compound Name4-(4-fluorophenyl)-1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium
PubChem CID140827693
Molecular FormulaC29H21FNO+
Molecular Weight418.49 g/mol
Exact Mass418.16
IUPAC Name4-(4-fluorophenyl)-1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium
SMILESCc1c(-c2cc(-c3ccc(F)cc3)cc[n+]2C)c2oc3ccccc3c2c2ccccc12
InChIInChI=1S/C29H21FNO/c1-18-22-7-3-4-8-23(22)28-24-9-5-6-10-26(24)32-29(28)27(18)25-17-20(15-16-31(25)2)19-11-13-21(30)14-12-19/h3-17H,1-2H3/q+1
InChIKeyFNTSSNODVOUJSD-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-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium?
The IUPAC name of 4-(4-fluorophenyl)-1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium (CID 140827693) is 4-(4-fluorophenyl)-1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium.
What is the SMILES notation for 4-(4-fluorophenyl)-1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium?
The canonical SMILES for 4-(4-fluorophenyl)-1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium is Cc1c(-c2cc(-c3ccc(F)cc3)cc[n+]2C)c2oc3ccccc3c2c2ccccc12.
What is the InChIKey of 4-(4-fluorophenyl)-1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium?
The InChIKey is FNTSSNODVOUJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21FNO/c1-18-22-7-3-4-8-23(22)28-24-9-5-6-10-26(24)32-29(28)27(18)25-17-20(15-16-31(25)2)19-11-13-21(30)14-12-19/h3-17H,1-2H3/q+1.
What are the key properties of 4-(4-fluorophenyl)-1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium?
4-(4-fluorophenyl)-1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-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-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium is sourced from PubChem (CID 140827693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).