5-[4-fluoro-3,5-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium

C31H31FNO+ — CID 123980678

IUPAC5-[4-fluoro-3,5-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
SMILESCc1ccc2c(oc3ccccc32)c1-c1ccc(-c2cc(C(C)C)c(F)c(C(C)C)c2)c[n+]1C
InChIInChI=1S/C31H31FNO/c1-18(2)25-15-22(16-26(19(3)4)30(25)32)21-12-14-27(33(6)17-21)29-20(5)11-13-24-23-9-7-8-10-28(23)34-31(24)29/h7-19H,1-6H3/q+1
InChIKeyPBOUFWGWBHPKQQ-UHFFFAOYSA-N
MW452.59 g/mol
LogP8.44
Rot. Bonds4

About 5-[4-fluoro-3,5-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium

5-[4-fluoro-3,5-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium (PubChem CID 123980678) has the molecular formula C31H31FNO+ and a molecular weight of 452.59 g/mol. Its IUPAC name is 5-[4-fluoro-3,5-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium.

Molecular Properties

Compound Name5-[4-fluoro-3,5-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
PubChem CID123980678
Molecular FormulaC31H31FNO+
Molecular Weight452.59 g/mol
Exact Mass452.24
IUPAC Name5-[4-fluoro-3,5-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
SMILESCc1ccc2c(oc3ccccc32)c1-c1ccc(-c2cc(C(C)C)c(F)c(C(C)C)c2)c[n+]1C
InChIInChI=1S/C31H31FNO/c1-18(2)25-15-22(16-26(19(3)4)30(25)32)21-12-14-27(33(6)17-21)29-20(5)11-13-24-23-9-7-8-10-28(23)34-31(24)29/h7-19H,1-6H3/q+1
InChIKeyPBOUFWGWBHPKQQ-UHFFFAOYSA-N
XLogP8.44
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.59
LogP ≤ 58.44
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 5-[4-fluoro-3,5-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium?
The IUPAC name of 5-[4-fluoro-3,5-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium (CID 123980678) is 5-[4-fluoro-3,5-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium.
What is the SMILES notation for 5-[4-fluoro-3,5-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium?
The canonical SMILES for 5-[4-fluoro-3,5-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium is Cc1ccc2c(oc3ccccc32)c1-c1ccc(-c2cc(C(C)C)c(F)c(C(C)C)c2)c[n+]1C.
What is the InChIKey of 5-[4-fluoro-3,5-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium?
The InChIKey is PBOUFWGWBHPKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FNO/c1-18(2)25-15-22(16-26(19(3)4)30(25)32)21-12-14-27(33(6)17-21)29-20(5)11-13-24-23-9-7-8-10-28(23)34-31(24)29/h7-19H,1-6H3/q+1.
What are the key properties of 5-[4-fluoro-3,5-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium?
5-[4-fluoro-3,5-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium has a molecular weight of 452.59 g/mol, XLogP of 8.44, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-fluoro-3,5-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium is sourced from PubChem (CID 123980678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).